Index

A

AbsoluteAverageFoldError (class in qsprpred.models.assessment.metrics.regression) add_note() (qsprpred.benchmarks.BenchmarkRunner.ReplicaException method) (qsprpred.benchmarks.runner.BenchmarkRunner.ReplicaException method) (qsprpred.data.chem.standardizers.base.ChemStandardizationException method) add_protein() (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) addClassCleanup() (qsprpred.benchmarks.tests.BenchmarkingTest class method) (qsprpred.benchmarks.tests.BenchMarkTestCase class method) (qsprpred.data.chem.tests.TestClusters class method) (qsprpred.data.chem.tests.TestScaffolds class method) (qsprpred.data.chem.tests.TestStandardizers class method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation class method) (qsprpred.data.descriptors.tests.TestDescriptorSets class method) (qsprpred.data.processing.tests.TestApplicabilityDomain class method) (qsprpred.data.processing.tests.TestDataFilters class method) (qsprpred.data.processing.tests.TestDatasetPipeline class method) (qsprpred.data.processing.tests.TestDummyStep class method) (qsprpred.data.processing.tests.TestFeatureFilters class method) (qsprpred.data.processing.tests.TestFeatureTransformers class method) (qsprpred.data.processing.tests.TestImputers class method) (qsprpred.data.processing.tests.TestMolProcessor class method) (qsprpred.data.processing.tests.TestPipeline class method) (qsprpred.data.processing.tests.TestShuffle class method) (qsprpred.data.processing.tests.TestTargetTransformers class method) (qsprpred.data.sampling.tests.TestDataSplitters class method) (qsprpred.data.sampling.tests.TestFoldSplitters class method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest class method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest class method) (qsprpred.data.storage.tests.TabularStorageTest class method) (qsprpred.data.tables.tests.TestApply class method) (qsprpred.data.tables.tests.TestDataSetPreProcessing class method) (qsprpred.data.tables.tests.TestMolTable class method) (qsprpred.data.tables.tests.TestQSPRTable class method) (qsprpred.data.tables.tests.TestSearchFeatures class method) (qsprpred.data.tables.tests.TestTargetImputation class method) (qsprpred.data.tables.tests.TestTargetSpec class method) (qsprpred.models.tests.SklearnBaseModelTestCase class method) (qsprpred.models.tests.TestAttachedApplicabilityDomain class method) (qsprpred.models.tests.TestEarlyStopping class method) (qsprpred.models.tests.TestMetrics class method) (qsprpred.models.tests.TestMonitors class method) (qsprpred.models.tests.TestSklearnClassification class method) (qsprpred.models.tests.TestSklearnClassificationMultiTask class method) (qsprpred.models.tests.TestSklearnRegression class method) (qsprpred.models.tests.TestSklearnRegressionMultiTask class method) (qsprpred.models.tests.TestSklearnSerialization class method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest class method) (qsprpred.plotting.tests.CorrPlotTest class method) (qsprpred.plotting.tests.MetricsPlotTest class method) (qsprpred.plotting.tests.PlottingTest class method) (qsprpred.plotting.tests.ROCPlotTest class method) (qsprpred.plotting.tests.WilliamsPlotTest class method) (qsprpred.utils.testing.base.QSPRTestCase class method) (qsprpred.utils.tests.TestMultiProcGenerators class method) (qsprpred.utils.tests.TestThreadedGenerators class method) addCleanup() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) addClusters() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) addConformers() (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) addDescriptors() (qsprpred.benchmarks.Replica method) (qsprpred.benchmarks.replica.Replica method) (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.descriptor_provider.DescriptorProvider method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) addEntries() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) addLibrary() (qsprpred.data.storage.tabular.simple.PandasChemStore method) addMols() (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) addProperty() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) addScaffolds() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) addSkip() (qsprpred.data.DatasetPipeline method) (qsprpred.data.processing.pipeline.DatasetPipeline method) (qsprpred.data.processing.pipeline.Pipeline method) addSplit() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.qspr.QSPRTable method) addStep() (qsprpred.data.DatasetPipeline method) (qsprpred.data.processing.pipeline.DatasetPipeline method) (qsprpred.data.processing.pipeline.Pipeline method) addTargetProperty() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.qspr.QSPRTable method) addTypeEqualityFunc() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) appendReportToResults() (qsprpred.benchmarks.BenchmarkRunner class method) (qsprpred.benchmarks.runner.BenchmarkRunner class method) ApplicabilityDomain (class in qsprpred.data.processing.applicability_domain) applicabilityDomain (qsprpred.extra.gpu.models.base.QSPRModelGPU property) (qsprpred.extra.models.random.RandomModel property) (qsprpred.models.model.QSPRModel property) (qsprpred.models.QSPRModel property) (qsprpred.models.scikit_learn.SklearnModel property) (qsprpred.models.SklearnModel property) apply() (qsprpred.data.DatasetPipeline method) (qsprpred.data.MoleculeTable method) (qsprpred.data.processing.pipeline.DatasetPipeline method) (qsprpred.data.processing.pipeline.Pipeline method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.chunk_iterable.ChunkIterable method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) applyIdentifier() (qsprpred.data.chem.identifiers.Identifiable method) (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) applyOnDataSet() (qsprpred.data.DatasetPipeline method) (qsprpred.data.processing.pipeline.DatasetPipeline method) applyStandardizer() (qsprpred.data.chem.standardizers.base.Standardizable method) (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) args (qsprpred.benchmarks.BenchmarkRunner.ReplicaException attribute) (qsprpred.benchmarks.runner.BenchmarkRunner.ReplicaException attribute) (qsprpred.data.chem.standardizers.base.ChemStandardizationException attribute) as_fasta() (qsprpred.extra.data.storage.protein.interfaces.storedprotein.StoredProtein method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProtein method) as_pdb() (qsprpred.extra.data.storage.protein.interfaces.storedprotein.StoredProtein method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProtein method) as_rd_mol() (qsprpred.data.storage.interfaces.stored_mol.StoredMol method) (qsprpred.data.storage.tabular.hierarchical.RepresentationMol method) (qsprpred.data.storage.tabular.stored_mol.TabularMol method) (qsprpred.extra.data.storage.protein.interfaces.storedprotein.StoredProtein method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProtein method) assertAlmostEqual() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) assertCountEqual() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) assertDictEqual() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) assertEndsWith() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) 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(qsprpred.utils.tests.TestThreadedGenerators method) assertIsNone() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) assertIsNot() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) assertIsNotNone() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) assertIsSubclass() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) assertLess() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) assertLessEqual() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method)

assertListEqual() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) assertLogs() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) assertMultiLineEqual() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) assertNoLogs() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) 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method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) assertWarnsRegex() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) Assessor (class in qsprpred.models) (class in qsprpred.models.assessment.methods) AssessorMonitor (class in qsprpred.models) (class in qsprpred.models.monitors) assessors (qsprpred.benchmarks.BenchmarkSettings attribute) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings attribute) AtomPairFP (class in qsprpred.data.descriptors.fingerprints) attachDescriptors() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) AvalonFP (class in qsprpred.data.descriptors.fingerprints) AverageFoldError (class in qsprpred.models.assessment.metrics.regression)

B

backup_files() (in module qsprpred.logs.utils) backup_files_in_folder() (in module qsprpred.logs.utils) BalancedCohenKappa (class in qsprpred.models.assessment.metrics.classification) BalancedMatthewsCorrcoeff (class in qsprpred.models.assessment.metrics.classification) BalancedNegativePredictivity (class in qsprpred.models.assessment.metrics.classification) BalancedPositivePredictivity (class in qsprpred.models.assessment.metrics.classification) baseDir (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore property) (qsprpred.data.tables.descriptor.DescriptorTable property) (qsprpred.data.tables.pnds.PandasDataTable property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage property) BaseMonitor (class in qsprpred.models) (class in qsprpred.models.monitors) baseMonitorTest() (qsprpred.models.tests.TestMonitors method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method)

batched_generator() (in module qsprpred.utils.parallel) BEDROC (class in qsprpred.models.assessment.metrics.classification) BemisMurcko (class in qsprpred.data.chem.scaffolds) BemisMurckoRDKit (class in qsprpred.data.chem.scaffolds) BenchmarkingTest (class in qsprpred.benchmarks.tests) BenchmarkRunner (class in qsprpred.benchmarks) (class in qsprpred.benchmarks.runner) BenchmarkRunner.ReplicaException, [1] BenchmarkSettings (class in qsprpred.benchmarks) (class in qsprpred.benchmarks.settings.benchmark) BenchMarkTestCase (class in qsprpred.benchmarks.tests) BootstrapSplit (class in qsprpred.data) (class in qsprpred.data.sampling.splits) BorutaFilter (class in qsprpred.data.processing.feature_filters)

C

calculate_fingerprints() (qsprpred.data.descriptors.sets.TanimotoDistances method) calculateMultiClassMetrics() (qsprpred.plotting.classification.CalibrationPlot method) (qsprpred.plotting.classification.ClassifierPlot method) (qsprpred.plotting.classification.ConfusionMatrixPlot method) (qsprpred.plotting.classification.MetricsPlot method) (qsprpred.plotting.classification.PRCPlot method) (qsprpred.plotting.classification.ROCPlot method) calculateSingleClassMetrics() (qsprpred.plotting.classification.CalibrationPlot method) (qsprpred.plotting.classification.ClassifierPlot method) (qsprpred.plotting.classification.ConfusionMatrixPlot method) (qsprpred.plotting.classification.MetricsPlot method) (qsprpred.plotting.classification.PRCPlot method) (qsprpred.plotting.classification.ROCPlot method) CalibrationError (class in qsprpred.models.assessment.metrics.classification) CalibrationPlot (class in qsprpred.plotting.classification) CategoryFilter (class in qsprpred.data.processing.data_filters) check_representations() (qsprpred.data.storage.tests.TabularRepresentationStorageTest static method) checkBadInit() (qsprpred.data.tables.tests.TestQSPRTable method) checkClassification() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.data.tables.tests.TestQSPRTable method) checkConsistency() (qsprpred.benchmarks.BenchmarkSettings method) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings method) (qsprpred.data.tables.tests.TestQSPRTable method) checkConsistencyMulticlass() (qsprpred.data.tables.tests.TestQSPRTable method) checkConsistencySingleclass() (qsprpred.data.tables.tests.TestQSPRTable method) checkData() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) checkDescriptors() (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.utils.testing.check_mixins.DataPrepCheckMixIn method) (qsprpred.utils.testing.check_mixins.DescriptorCheckMixIn method) checkFeatures() (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.utils.testing.check_mixins.DataPrepCheckMixIn method) (qsprpred.utils.testing.check_mixins.DescriptorCheckMixIn method) checkFitTransform() (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn method) checkModel() (qsprpred.plotting.base_plot.ModelPlot method) (qsprpred.plotting.classification.CalibrationPlot method) (qsprpred.plotting.classification.ClassifierPlot method) (qsprpred.plotting.classification.ConfusionMatrixPlot method) (qsprpred.plotting.classification.MetricsPlot method) (qsprpred.plotting.classification.PRCPlot method) (qsprpred.plotting.classification.ROCPlot method) (qsprpred.plotting.regression.CorrelationPlot method) (qsprpred.plotting.regression.RegressionPlot method) (qsprpred.plotting.regression.WilliamsPlot method) checkOptimization() (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.utils.testing.check_mixins.ModelCheckMixIn method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) checkPrep() (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.utils.testing.check_mixins.DataPrepCheckMixIn method) checkProcess() (qsprpred.extra.gpu.utils.parallel.TorchJITGenerator method) (qsprpred.utils.parallel.JITParallelGenerator method) (qsprpred.utils.parallel.MultiprocessingJITGenerator method) (qsprpred.utils.parallel.PebbleJITGenerator method) (qsprpred.utils.parallel.ThreadsJITGenerator method) checkRegression() (qsprpred.data.tables.tests.TestQSPRTable method) checkReplicaInResultsFile() (qsprpred.benchmarks.BenchmarkRunner class method) (qsprpred.benchmarks.runner.BenchmarkRunner class method) checkResultAvailable() (qsprpred.extra.gpu.utils.parallel.TorchJITGenerator method) (qsprpred.utils.parallel.JITParallelGenerator method) (qsprpred.utils.parallel.MultiprocessingJITGenerator method) (qsprpred.utils.parallel.PebbleJITGenerator method) (qsprpred.utils.parallel.ThreadsJITGenerator method) checkRunResults() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) checkSerialization() (qsprpred.data.storage.tests.TabularStorageTest method) checkSettings() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) CheckSmilesValid (class in qsprpred.data.chem.standardizers.check_smiles) checkSplit() (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.utils.testing.check_mixins.DataPrepCheckMixIn method) checkStep() (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn method) checkTargetSpec() (qsprpred.data.tables.tests.TestTargetSpec method) chembl_smi_standardizer() (in module qsprpred.data.chem.standardizers.chembl) ChemblStandardizer (class in qsprpred.data.chem.standardizers.chembl) ChemIdentifier (class in qsprpred.data.chem.identifiers) ChemStandardizationException ChemStandardizer (class in qsprpred.data.chem.standardizers) (class in qsprpred.data.chem.standardizers.base) ChemStore (class in qsprpred.data.storage.interfaces.chem_store) ChunkIterable (class in qsprpred.data.storage.interfaces.chunk_iterable) chunkProcessor (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore property) (qsprpred.data.storage.tabular.simple.PandasChemStore property) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore property) chunkSize (qsprpred.data.MoleculeTable property) (qsprpred.data.QSPRTable property) (qsprpred.data.storage.interfaces.chem_store.ChemStore property) (qsprpred.data.storage.interfaces.chunk_iterable.ChunkIterable property) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage property) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore property) (qsprpred.data.storage.tabular.simple.PandasChemStore property) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore property) (qsprpred.data.tables.descriptor.DescriptorTable property) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet property) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet property) (qsprpred.data.tables.mol.MoleculeTable property) (qsprpred.data.tables.pnds.PandasDataTable property) (qsprpred.data.tables.qspr.QSPRTable property) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage property) ClassifierPlot (class in qsprpred.plotting.classification) classPath (qsprpred.extra.gpu.models.base.QSPRModelGPU property) (qsprpred.extra.models.random.RandomModel property) (qsprpred.models.model.QSPRModel property) (qsprpred.models.QSPRModel property) (qsprpred.models.scikit_learn.SklearnModel property) (qsprpred.models.SklearnModel property) clean() (qsprpred.models.early_stopping.EarlyStopping method) cleanFiles() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) clear() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.data_store.DataStorage method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) clearGenerated() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.benchmarks.tests.DataSourceTesting method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn method) (qsprpred.utils.testing.path_mixins.DataSetsPathMixIn method) (qsprpred.utils.testing.path_mixins.ModelDataSetsPathMixIn method) (qsprpred.utils.testing.path_mixins.PathMixIn method) ClusterSplit (class in qsprpred.data) (class in qsprpred.data.sampling.splits) CohenKappa (class in qsprpred.models.assessment.metrics.classification) config_logger() (in module qsprpred.logs.config) ConfusionMatrixPlot (class in qsprpred.plotting.classification) ConfusionMatrixPlotTest (class in qsprpred.plotting.tests) contains() (qsprpred.data.processing.applicability_domain.ApplicabilityDomain method) (qsprpred.data.processing.applicability_domain.KNNApplicabilityDomain method) (qsprpred.data.processing.applicability_domain.MLChemAD method) converter() (qsprpred.logs.config.LevelFormatter method) convertSMILES() (qsprpred.data.chem.standardizers.base.ChemStandardizer method) (qsprpred.data.chem.standardizers.check_smiles.ValidationStandardizer method) (qsprpred.data.chem.standardizers.chembl.ChemblStandardizer method) (qsprpred.data.chem.standardizers.ChemStandardizer method) (qsprpred.data.chem.standardizers.naive.NaiveStandardizer method) (qsprpred.data.chem.standardizers.papyrus.PapyrusStandardizer method) convertToNumpy() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) CorrelationPlot (class in qsprpred.plotting.regression) CorrPlotTest (class in qsprpred.plotting.tests) countTestCases() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method)

create_correlation_summary() (in module qsprpred.models.assessment.regression) create_metrics_summary() (in module qsprpred.models.assessment.classification) createJob() (qsprpred.extra.gpu.utils.parallel.TorchJITGenerator method) (qsprpred.utils.parallel.JITParallelGenerator method) (qsprpred.utils.parallel.MultiprocessingJITGenerator method) (qsprpred.utils.parallel.PebbleJITGenerator method) (qsprpred.utils.parallel.ThreadsJITGenerator method) createLargeMultitaskDataSet() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.benchmarks.tests.DataSourceTesting method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn method) (qsprpred.utils.testing.path_mixins.DataSetsPathMixIn method) (qsprpred.utils.testing.path_mixins.ModelDataSetsPathMixIn method) createLargeTestDataSet() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.benchmarks.tests.DataSourceTesting method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn method) (qsprpred.utils.testing.path_mixins.DataSetsPathMixIn method) (qsprpred.utils.testing.path_mixins.ModelDataSetsPathMixIn method) createLocks() (qsprpred.benchmarks.BenchmarkRunner method) (qsprpred.benchmarks.runner.BenchmarkRunner method) createPredictionDatasetFromMols() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) createReport() (qsprpred.benchmarks.Replica method) (qsprpred.benchmarks.replica.Replica method) createScaffoldGroups() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) createSmallTestDataSet() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.benchmarks.tests.DataSourceTesting method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn method) (qsprpred.utils.testing.path_mixins.DataSetsPathMixIn method) (qsprpred.utils.testing.path_mixins.ModelDataSetsPathMixIn method) createTestDataSetFromFrame() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.benchmarks.tests.DataSourceTesting method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn method) (qsprpred.utils.testing.path_mixins.DataSetsPathMixIn method) (qsprpred.utils.testing.path_mixins.ModelDataSetsPathMixIn method)

D

daemon (qsprpred.benchmarks.runner.ExcThread property) data_sources (qsprpred.benchmarks.BenchmarkSettings attribute) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings attribute) DataFilter (class in qsprpred.data.processing.data_filters) DataFrameDescriptorSet (class in qsprpred.data.descriptors.sets) DataPrepCheckMixIn (class in qsprpred.utils.testing.check_mixins) DataSetDependent (class in qsprpred.data.tables.interfaces.data_set_dependent) DatasetPipeline (class in qsprpred.data) (class in qsprpred.data.processing.pipeline) DataSetsPathMixIn (class in qsprpred.utils.testing.path_mixins) DataSource (class in qsprpred.data.sources) (class in qsprpred.data.sources.data_source) DataSourceTesting (class in qsprpred.benchmarks.tests) DataSplit (class in qsprpred.data.sampling.splits) DataStorage (class in qsprpred.data.storage.interfaces.data_store) debug() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) DEFAULT_DIR (qsprpred.data.sources.papyrus.papyrus_class.Papyrus attribute) default_msec_format (qsprpred.logs.config.LevelFormatter attribute) default_time_format (qsprpred.logs.config.LevelFormatter attribute) defaultTestResult() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) derived_confusion_matrix() (in module qsprpred.models.assessment.metrics.classification) DescriptorCheckMixIn (class in qsprpred.utils.testing.check_mixins) DescriptorProvider (class in qsprpred.data.storage.interfaces.descriptor_provider) descriptors (qsprpred.benchmarks.BenchmarkSettings attribute) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings attribute) (qsprpred.data.descriptors.fingerprints.AtomPairFP property) (qsprpred.data.descriptors.fingerprints.AvalonFP property) (qsprpred.data.descriptors.fingerprints.Fingerprint property) (qsprpred.data.descriptors.fingerprints.LayeredFP property) (qsprpred.data.descriptors.fingerprints.MaccsFP property) (qsprpred.data.descriptors.fingerprints.MorganFP property) (qsprpred.data.descriptors.fingerprints.PatternFP property) (qsprpred.data.descriptors.fingerprints.RDKitFP property) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP property) (qsprpred.data.descriptors.fingerprints.TopologicalFP property) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet property) (qsprpred.data.descriptors.sets.DescriptorSet property) (qsprpred.data.descriptors.sets.DrugExPhyschem property) (qsprpred.data.descriptors.sets.PredictorDesc property) (qsprpred.data.descriptors.sets.RandomDescs property) (qsprpred.data.descriptors.sets.RDKitDescs property) (qsprpred.data.descriptors.sets.SmilesDesc property) (qsprpred.data.descriptors.sets.TanimotoDistances property) DescriptorSet (class in qsprpred.data.descriptors.sets) descriptorSets (qsprpred.data.MoleculeTable property) (qsprpred.data.QSPRTable property) (qsprpred.data.storage.interfaces.descriptor_provider.DescriptorProvider property) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet property) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet property) (qsprpred.data.tables.mol.MoleculeTable property) (qsprpred.data.tables.qspr.QSPRTable property) DescriptorTable (class in qsprpred.data.tables.descriptor) descsPath (qsprpred.data.MoleculeTable property) (qsprpred.data.QSPRTable property) (qsprpred.data.tables.mol.MoleculeTable property) (qsprpred.data.tables.qspr.QSPRTable property) direction (qsprpred.data.processing.applicability_domain.ApplicabilityDomain property) (qsprpred.data.processing.applicability_domain.KNNApplicabilityDomain property) (qsprpred.data.processing.applicability_domain.MLChemAD property)

Discretizer (class in qsprpred.data.processing.target_transformers) doClassCleanups() (qsprpred.benchmarks.tests.BenchmarkingTest class method) (qsprpred.benchmarks.tests.BenchMarkTestCase class method) (qsprpred.data.chem.tests.TestClusters class method) (qsprpred.data.chem.tests.TestScaffolds class method) (qsprpred.data.chem.tests.TestStandardizers class method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation class method) (qsprpred.data.descriptors.tests.TestDescriptorSets class method) (qsprpred.data.processing.tests.TestApplicabilityDomain class method) (qsprpred.data.processing.tests.TestDataFilters class method) (qsprpred.data.processing.tests.TestDatasetPipeline class method) (qsprpred.data.processing.tests.TestDummyStep class method) (qsprpred.data.processing.tests.TestFeatureFilters class method) (qsprpred.data.processing.tests.TestFeatureTransformers class method) (qsprpred.data.processing.tests.TestImputers class method) (qsprpred.data.processing.tests.TestMolProcessor class method) (qsprpred.data.processing.tests.TestPipeline class method) (qsprpred.data.processing.tests.TestShuffle class method) (qsprpred.data.processing.tests.TestTargetTransformers class method) (qsprpred.data.sampling.tests.TestDataSplitters class method) (qsprpred.data.sampling.tests.TestFoldSplitters class method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest class method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest class method) (qsprpred.data.storage.tests.TabularStorageTest class method) (qsprpred.data.tables.tests.TestApply class method) (qsprpred.data.tables.tests.TestDataSetPreProcessing class method) (qsprpred.data.tables.tests.TestMolTable class method) (qsprpred.data.tables.tests.TestQSPRTable class method) (qsprpred.data.tables.tests.TestSearchFeatures class method) (qsprpred.data.tables.tests.TestTargetImputation class method) (qsprpred.data.tables.tests.TestTargetSpec class method) (qsprpred.models.tests.SklearnBaseModelTestCase class method) (qsprpred.models.tests.TestAttachedApplicabilityDomain class method) (qsprpred.models.tests.TestEarlyStopping class method) (qsprpred.models.tests.TestMetrics class method) (qsprpred.models.tests.TestMonitors class method) (qsprpred.models.tests.TestSklearnClassification class method) (qsprpred.models.tests.TestSklearnClassificationMultiTask class method) (qsprpred.models.tests.TestSklearnRegression class method) (qsprpred.models.tests.TestSklearnRegressionMultiTask class method) (qsprpred.models.tests.TestSklearnSerialization class method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest class method) (qsprpred.plotting.tests.CorrPlotTest class method) (qsprpred.plotting.tests.MetricsPlotTest class method) (qsprpred.plotting.tests.PlottingTest class method) (qsprpred.plotting.tests.ROCPlotTest class method) (qsprpred.plotting.tests.WilliamsPlotTest class method) (qsprpred.utils.testing.base.QSPRTestCase class method) (qsprpred.utils.tests.TestMultiProcGenerators class method) (qsprpred.utils.tests.TestThreadedGenerators class method) doCleanups() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) download() (qsprpred.data.sources.papyrus.papyrus_class.Papyrus method) dropDescriptors() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) dropDescriptorSets() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.descriptor_provider.DescriptorProvider method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) dropEmptyEntries() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) dropEmptyProperties() (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) dropEntries() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) DrugExPhyschem (class in qsprpred.data.descriptors.sets) dtype (qsprpred.data.descriptors.fingerprints.AtomPairFP property) (qsprpred.data.descriptors.fingerprints.AvalonFP property) (qsprpred.data.descriptors.fingerprints.Fingerprint property) (qsprpred.data.descriptors.fingerprints.LayeredFP property) (qsprpred.data.descriptors.fingerprints.MaccsFP property) (qsprpred.data.descriptors.fingerprints.MorganFP property) (qsprpred.data.descriptors.fingerprints.PatternFP property) (qsprpred.data.descriptors.fingerprints.RDKitFP property) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP property) (qsprpred.data.descriptors.fingerprints.TopologicalFP property) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet property) (qsprpred.data.descriptors.sets.DescriptorSet property) (qsprpred.data.descriptors.sets.DrugExPhyschem property) (qsprpred.data.descriptors.sets.PredictorDesc property) (qsprpred.data.descriptors.sets.RandomDescs property) (qsprpred.data.descriptors.sets.RDKitDescs property) (qsprpred.data.descriptors.sets.SmilesDesc property) (qsprpred.data.descriptors.sets.TanimotoDistances property) DummyStep (class in qsprpred.data.processing.step) dynamic_import() (in module qsprpred.utils.inspect)

E

early_stopping() (in module qsprpred.models.early_stopping) EarlyStopping (class in qsprpred.models.early_stopping) EarlyStoppingMode (class in qsprpred.models) (class in qsprpred.models.early_stopping) enable_file_logger() (in module qsprpred.logs.utils) EnrichmentFactor (class in qsprpred.models.assessment.metrics.classification) enterClassContext() (qsprpred.benchmarks.tests.BenchmarkingTest class method) (qsprpred.benchmarks.tests.BenchMarkTestCase class method) (qsprpred.data.chem.tests.TestClusters class method) (qsprpred.data.chem.tests.TestScaffolds class method) (qsprpred.data.chem.tests.TestStandardizers class method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation class method) (qsprpred.data.descriptors.tests.TestDescriptorSets class method) (qsprpred.data.processing.tests.TestApplicabilityDomain class method) (qsprpred.data.processing.tests.TestDataFilters class method) (qsprpred.data.processing.tests.TestDatasetPipeline class method) (qsprpred.data.processing.tests.TestDummyStep class method) (qsprpred.data.processing.tests.TestFeatureFilters class method) (qsprpred.data.processing.tests.TestFeatureTransformers class method) (qsprpred.data.processing.tests.TestImputers class method) (qsprpred.data.processing.tests.TestMolProcessor class method) (qsprpred.data.processing.tests.TestPipeline class method) (qsprpred.data.processing.tests.TestShuffle class method) (qsprpred.data.processing.tests.TestTargetTransformers class method) (qsprpred.data.sampling.tests.TestDataSplitters class method) (qsprpred.data.sampling.tests.TestFoldSplitters class method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest class method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest class method) (qsprpred.data.storage.tests.TabularStorageTest class method) (qsprpred.data.tables.tests.TestApply class method) (qsprpred.data.tables.tests.TestDataSetPreProcessing class method) (qsprpred.data.tables.tests.TestMolTable class method) (qsprpred.data.tables.tests.TestQSPRTable class method) (qsprpred.data.tables.tests.TestSearchFeatures class method) (qsprpred.data.tables.tests.TestTargetImputation class method) (qsprpred.data.tables.tests.TestTargetSpec class method) (qsprpred.models.tests.SklearnBaseModelTestCase class method) (qsprpred.models.tests.TestAttachedApplicabilityDomain class method) (qsprpred.models.tests.TestEarlyStopping class method) (qsprpred.models.tests.TestMetrics class method) (qsprpred.models.tests.TestMonitors class method) (qsprpred.models.tests.TestSklearnClassification class method) (qsprpred.models.tests.TestSklearnClassificationMultiTask class method) (qsprpred.models.tests.TestSklearnRegression class method) (qsprpred.models.tests.TestSklearnRegressionMultiTask class method) (qsprpred.models.tests.TestSklearnSerialization class method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest class method) (qsprpred.plotting.tests.CorrPlotTest class method) (qsprpred.plotting.tests.MetricsPlotTest class method) (qsprpred.plotting.tests.PlottingTest class method) (qsprpred.plotting.tests.ROCPlotTest class method) (qsprpred.plotting.tests.WilliamsPlotTest class method) (qsprpred.utils.testing.base.QSPRTestCase class method) (qsprpred.utils.tests.TestMultiProcGenerators class method) (qsprpred.utils.tests.TestThreadedGenerators class method)

enterContext() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) ExcThread (class in qsprpred.benchmarks.runner) export_conda_environment() (in module qsprpred.logs.utils)

F

fail() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) failureException (qsprpred.benchmarks.tests.BenchmarkingTest attribute) (qsprpred.benchmarks.tests.BenchMarkTestCase attribute) (qsprpred.data.chem.tests.TestClusters attribute) (qsprpred.data.chem.tests.TestScaffolds attribute) (qsprpred.data.chem.tests.TestStandardizers attribute) (qsprpred.data.descriptors.tests.TestDescriptorCalculation attribute) (qsprpred.data.descriptors.tests.TestDescriptorSets attribute) (qsprpred.data.processing.tests.TestApplicabilityDomain attribute) (qsprpred.data.processing.tests.TestDataFilters attribute) (qsprpred.data.processing.tests.TestDatasetPipeline attribute) (qsprpred.data.processing.tests.TestDummyStep attribute) (qsprpred.data.processing.tests.TestFeatureFilters attribute) (qsprpred.data.processing.tests.TestFeatureTransformers attribute) (qsprpred.data.processing.tests.TestImputers attribute) (qsprpred.data.processing.tests.TestMolProcessor attribute) (qsprpred.data.processing.tests.TestPipeline attribute) (qsprpred.data.processing.tests.TestShuffle attribute) (qsprpred.data.processing.tests.TestTargetTransformers attribute) (qsprpred.data.sampling.tests.TestDataSplitters attribute) (qsprpred.data.sampling.tests.TestFoldSplitters attribute) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest attribute) (qsprpred.data.storage.tests.TabularRepresentationStorageTest attribute) (qsprpred.data.storage.tests.TabularStorageTest attribute) (qsprpred.data.tables.tests.TestApply attribute) (qsprpred.data.tables.tests.TestDataSetPreProcessing attribute) (qsprpred.data.tables.tests.TestMolTable attribute) (qsprpred.data.tables.tests.TestQSPRTable attribute) (qsprpred.data.tables.tests.TestSearchFeatures attribute) (qsprpred.data.tables.tests.TestTargetImputation attribute) (qsprpred.data.tables.tests.TestTargetSpec attribute) (qsprpred.models.tests.SklearnBaseModelTestCase attribute) (qsprpred.models.tests.TestAttachedApplicabilityDomain attribute) (qsprpred.models.tests.TestEarlyStopping attribute) (qsprpred.models.tests.TestMetrics attribute) (qsprpred.models.tests.TestMonitors attribute) (qsprpred.models.tests.TestSklearnClassification attribute) (qsprpred.models.tests.TestSklearnClassificationMultiTask attribute) (qsprpred.models.tests.TestSklearnRegression attribute) (qsprpred.models.tests.TestSklearnRegressionMultiTask attribute) (qsprpred.models.tests.TestSklearnSerialization attribute) (qsprpred.plotting.tests.ConfusionMatrixPlotTest attribute) (qsprpred.plotting.tests.CorrPlotTest attribute) (qsprpred.plotting.tests.MetricsPlotTest attribute) (qsprpred.plotting.tests.PlottingTest attribute) (qsprpred.plotting.tests.ROCPlotTest attribute) (qsprpred.plotting.tests.WilliamsPlotTest attribute) (qsprpred.utils.testing.base.QSPRTestCase attribute) (qsprpred.utils.tests.TestMultiProcGenerators attribute) (qsprpred.utils.tests.TestThreadedGenerators attribute) FeatureFilter (class in qsprpred.data.processing.feature_filters) FeatureImputer (class in qsprpred.data.processing.imputers) FeatureTransformer (class in qsprpred.data.processing.feature_transformers) FileMonitor (class in qsprpred.models) (class in qsprpred.models.monitors) fileMonitorTest() (qsprpred.models.tests.TestMonitors method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) FileSerializable (class in qsprpred.utils.serialization) fillMissing() (qsprpred.data.tables.descriptor.DescriptorTable method) filter() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.logs.config.LevelFilter method) findTerminalAtoms() (qsprpred.data.chem.scaffolds.BemisMurcko static method) Fingerprint (class in qsprpred.data.descriptors.fingerprints) fit() (qsprpred.data.processing.applicability_domain.ApplicabilityDomain method) (qsprpred.data.processing.applicability_domain.KNNApplicabilityDomain method) (qsprpred.data.processing.applicability_domain.MLChemAD method) (qsprpred.data.processing.data_filters.CategoryFilter method) (qsprpred.data.processing.data_filters.DataFilter method) (qsprpred.data.processing.data_filters.NaNFilter method) (qsprpred.data.processing.data_filters.OutlierFilter method) (qsprpred.data.processing.data_filters.RepeatsFilter method) (qsprpred.data.processing.feature_filters.BorutaFilter method) (qsprpred.data.processing.feature_filters.FeatureFilter method) (qsprpred.data.processing.feature_filters.HighCorrelationFilter method) (qsprpred.data.processing.feature_filters.LowVarianceFilter method) (qsprpred.data.processing.feature_transformers.FeatureTransformer method) (qsprpred.data.processing.feature_transformers.SklearnStep method) (qsprpred.data.processing.imputers.FeatureImputer method) (qsprpred.data.processing.imputers.Imputer method) (qsprpred.data.processing.imputers.TargetImputer method) (qsprpred.data.processing.step.DummyStep method) (qsprpred.data.processing.step.Shuffle method) (qsprpred.data.processing.step.Step method) (qsprpred.data.processing.target_transformers.Discretizer method) (qsprpred.data.processing.target_transformers.SimpleTargetTransformer method) (qsprpred.data.processing.target_transformers.TargetTransformer method) (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.MedianDistributionAlgorithm method) (qsprpred.extra.models.random.RandomDistributionAlgorithm method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.extra.models.random.RatioDistributionAlgorithm method) (qsprpred.extra.models.random.ScipyDistributionAlgorithm method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) fitDataset() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) FitMonitor (class in qsprpred.models) (class in qsprpred.models.monitors) fitted (qsprpred.data.DatasetPipeline property) (qsprpred.data.processing.applicability_domain.ApplicabilityDomain property) (qsprpred.data.processing.applicability_domain.KNNApplicabilityDomain property) (qsprpred.data.processing.applicability_domain.MLChemAD property) (qsprpred.data.processing.data_filters.CategoryFilter property) (qsprpred.data.processing.data_filters.DataFilter property) (qsprpred.data.processing.data_filters.NaNFilter property) (qsprpred.data.processing.data_filters.OutlierFilter property) (qsprpred.data.processing.data_filters.RepeatsFilter property) (qsprpred.data.processing.feature_filters.BorutaFilter property) (qsprpred.data.processing.feature_filters.FeatureFilter property) (qsprpred.data.processing.feature_filters.HighCorrelationFilter property) (qsprpred.data.processing.feature_filters.LowVarianceFilter property) (qsprpred.data.processing.feature_transformers.FeatureTransformer property) (qsprpred.data.processing.feature_transformers.SklearnStep property) (qsprpred.data.processing.imputers.FeatureImputer property) (qsprpred.data.processing.imputers.Imputer property) (qsprpred.data.processing.imputers.TargetImputer property) (qsprpred.data.processing.pipeline.DatasetPipeline property) (qsprpred.data.processing.pipeline.Pipeline property) (qsprpred.data.processing.step.DummyStep property) (qsprpred.data.processing.step.Shuffle property) (qsprpred.data.processing.step.Step property) (qsprpred.data.processing.target_transformers.Discretizer property) (qsprpred.data.processing.target_transformers.SimpleTargetTransformer property) (qsprpred.data.processing.target_transformers.TargetTransformer property) fitTest() (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.utils.testing.check_mixins.ModelCheckMixIn method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) fitTransform() (qsprpred.data.processing.data_filters.CategoryFilter method) (qsprpred.data.processing.data_filters.DataFilter method) (qsprpred.data.processing.data_filters.NaNFilter method) (qsprpred.data.processing.data_filters.OutlierFilter method) (qsprpred.data.processing.data_filters.RepeatsFilter method) (qsprpred.data.processing.feature_filters.BorutaFilter method) (qsprpred.data.processing.feature_filters.FeatureFilter method) (qsprpred.data.processing.feature_filters.HighCorrelationFilter method) (qsprpred.data.processing.feature_filters.LowVarianceFilter method) (qsprpred.data.processing.feature_transformers.FeatureTransformer method) (qsprpred.data.processing.feature_transformers.SklearnStep method) (qsprpred.data.processing.imputers.FeatureImputer method) (qsprpred.data.processing.imputers.Imputer method) (qsprpred.data.processing.imputers.TargetImputer method) (qsprpred.data.processing.step.DummyStep method) (qsprpred.data.processing.step.Shuffle method) (qsprpred.data.processing.step.Step method) (qsprpred.data.processing.target_transformers.Discretizer method) (qsprpred.data.processing.target_transformers.SimpleTargetTransformer method) (qsprpred.data.processing.target_transformers.TargetTransformer method) FIXED (qsprpred.models.early_stopping.EarlyStoppingMode attribute) (qsprpred.models.EarlyStoppingMode attribute) format() (qsprpred.logs.config.LevelFormatter method) formatException() (qsprpred.logs.config.LevelFormatter method) formatMessage() (qsprpred.logs.config.LevelFormatter method) formatStack() (qsprpred.logs.config.LevelFormatter method) formatTime() (qsprpred.logs.config.LevelFormatter method) FPSimilarityClusters (class in qsprpred.data.chem.clustering) FPSimilarityLeaderPickerClusters (class in qsprpred.data.chem.clustering) FPSimilarityMaxMinClusters (class in qsprpred.data.chem.clustering) from_dict() (qsprpred.extra.models.random.MedianDistributionAlgorithm method) (qsprpred.extra.models.random.RandomDistributionAlgorithm method) (qsprpred.extra.models.random.RatioDistributionAlgorithm method) (qsprpred.extra.models.random.ScipyDistributionAlgorithm method) fromDF() (qsprpred.data.MoleculeTable class method) (qsprpred.data.QSPRTable class method) (qsprpred.data.storage.tabular.simple.PandasChemStore class method) (qsprpred.data.tables.mol.MoleculeTable class method) (qsprpred.data.tables.qspr.QSPRTable class method) fromDict() (qsprpred.TargetSpec class method) (qsprpred.tasks.TargetSpec class method) fromFile() (qsprpred.benchmarks.BenchmarkSettings class method) (qsprpred.benchmarks.Replica class method) (qsprpred.benchmarks.replica.Replica class method) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings class method) (qsprpred.data.BootstrapSplit class method) (qsprpred.data.chem.clustering.FPSimilarityClusters class method) (qsprpred.data.chem.clustering.FPSimilarityLeaderPickerClusters class method) (qsprpred.data.chem.clustering.FPSimilarityMaxMinClusters class method) (qsprpred.data.chem.clustering.MoleculeClusters class method) (qsprpred.data.chem.clustering.RandomClusters class method) (qsprpred.data.chem.clustering.ScaffoldClusters class method) (qsprpred.data.ClusterSplit class method) (qsprpred.data.DatasetPipeline class method) (qsprpred.data.descriptors.fingerprints.AtomPairFP class method) (qsprpred.data.descriptors.fingerprints.AvalonFP class method) (qsprpred.data.descriptors.fingerprints.Fingerprint class method) (qsprpred.data.descriptors.fingerprints.LayeredFP class method) (qsprpred.data.descriptors.fingerprints.MaccsFP class method) (qsprpred.data.descriptors.fingerprints.MorganFP class method) (qsprpred.data.descriptors.fingerprints.PatternFP class method) (qsprpred.data.descriptors.fingerprints.RDKitFP class method) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP class method) (qsprpred.data.descriptors.fingerprints.TopologicalFP class method) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet class method) (qsprpred.data.descriptors.sets.DescriptorSet class method) (qsprpred.data.descriptors.sets.DrugExPhyschem class method) (qsprpred.data.descriptors.sets.PredictorDesc class method) (qsprpred.data.descriptors.sets.RandomDescs class method) (qsprpred.data.descriptors.sets.RDKitDescs class method) (qsprpred.data.descriptors.sets.SmilesDesc class method) (qsprpred.data.descriptors.sets.TanimotoDistances class method) (qsprpred.data.GBMTRandomSplit class method) (qsprpred.data.MoleculeTable class method) (qsprpred.data.processing.applicability_domain.ApplicabilityDomain class method) (qsprpred.data.processing.applicability_domain.KNNApplicabilityDomain class method) (qsprpred.data.processing.applicability_domain.MLChemAD class method) (qsprpred.data.processing.data_filters.CategoryFilter class method) (qsprpred.data.processing.data_filters.DataFilter class method) (qsprpred.data.processing.data_filters.NaNFilter class method) (qsprpred.data.processing.data_filters.OutlierFilter class method) (qsprpred.data.processing.data_filters.RepeatsFilter class method) (qsprpred.data.processing.feature_filters.BorutaFilter class method) (qsprpred.data.processing.feature_filters.FeatureFilter class method) (qsprpred.data.processing.feature_filters.HighCorrelationFilter class method) (qsprpred.data.processing.feature_filters.LowVarianceFilter class method) (qsprpred.data.processing.feature_transformers.FeatureTransformer class method) (qsprpred.data.processing.feature_transformers.SklearnStep class method) (qsprpred.data.processing.imputers.FeatureImputer class method) (qsprpred.data.processing.imputers.Imputer class method) (qsprpred.data.processing.imputers.TargetImputer class method) (qsprpred.data.processing.pipeline.DatasetPipeline class method) (qsprpred.data.processing.pipeline.Pipeline class method) (qsprpred.data.processing.step.DummyStep class method) (qsprpred.data.processing.step.Shuffle class method) (qsprpred.data.processing.step.Step class method) (qsprpred.data.processing.target_transformers.Discretizer class method) (qsprpred.data.processing.target_transformers.SimpleTargetTransformer class method) (qsprpred.data.processing.target_transformers.TargetTransformer class method) (qsprpred.data.QSPRTable class method) (qsprpred.data.RandomSplit class method) (qsprpred.data.sampling.splits.BootstrapSplit class method) (qsprpred.data.sampling.splits.ClusterSplit class method) (qsprpred.data.sampling.splits.DataSplit class method) (qsprpred.data.sampling.splits.GBMTDataSplit class method) (qsprpred.data.sampling.splits.GBMTRandomSplit class method) (qsprpred.data.sampling.splits.ManualSplit class method) (qsprpred.data.sampling.splits.RandomSplit class method) (qsprpred.data.sampling.splits.ScaffoldSplit class method) (qsprpred.data.sampling.splits.TemporalSplit class method) (qsprpred.data.ScaffoldSplit class method) (qsprpred.data.storage.interfaces.chem_store.ChemStore class method) (qsprpred.data.storage.interfaces.data_store.DataStorage class method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage class method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore class method) (qsprpred.data.storage.tabular.simple.PandasChemStore class method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore class method) (qsprpred.data.tables.descriptor.DescriptorTable class method) (qsprpred.data.tables.interfaces.data_set_dependent.DataSetDependent class method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet class method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet class method) (qsprpred.data.tables.mol.MoleculeTable class method) (qsprpred.data.tables.pnds.PandasDataTable class method) (qsprpred.data.tables.qspr.QSPRTable class method) (qsprpred.data.TemporalSplit class method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage class method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage class method) (qsprpred.extra.gpu.models.base.QSPRModelGPU class method) (qsprpred.extra.models.random.RandomModel class method) (qsprpred.models.AssessorMonitor class method) (qsprpred.models.BaseMonitor class method) (qsprpred.models.early_stopping.EarlyStopping class method) (qsprpred.models.FileMonitor class method) (qsprpred.models.FitMonitor class method) (qsprpred.models.HyperparameterOptimizationMonitor class method) (qsprpred.models.model.QSPRModel class method) (qsprpred.models.monitors.AssessorMonitor class method) (qsprpred.models.monitors.BaseMonitor class method) (qsprpred.models.monitors.FileMonitor class method) (qsprpred.models.monitors.FitMonitor class method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor class method) (qsprpred.models.monitors.ListMonitor class method) (qsprpred.models.monitors.NullMonitor class method) (qsprpred.models.monitors.WandBMonitor class method) (qsprpred.models.QSPRModel class method) (qsprpred.models.scikit_learn.SklearnModel class method) (qsprpred.models.SklearnModel class method) (qsprpred.models.WandBMonitor class method) (qsprpred.TargetSpec class method) (qsprpred.tasks.TargetSpec class method) (qsprpred.utils.serialization.FileSerializable class method) (qsprpred.utils.serialization.JSONSerializable class method)

fromJSON() (qsprpred.benchmarks.BenchmarkSettings class method) (qsprpred.benchmarks.Replica class method) (qsprpred.benchmarks.replica.Replica class method) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings class method) (qsprpred.data.BootstrapSplit class method) (qsprpred.data.chem.clustering.FPSimilarityClusters class method) (qsprpred.data.chem.clustering.FPSimilarityLeaderPickerClusters class method) (qsprpred.data.chem.clustering.FPSimilarityMaxMinClusters class method) (qsprpred.data.chem.clustering.MoleculeClusters class method) (qsprpred.data.chem.clustering.RandomClusters class method) (qsprpred.data.chem.clustering.ScaffoldClusters class method) (qsprpred.data.ClusterSplit class method) (qsprpred.data.DatasetPipeline class method) (qsprpred.data.descriptors.fingerprints.AtomPairFP class method) (qsprpred.data.descriptors.fingerprints.AvalonFP class method) (qsprpred.data.descriptors.fingerprints.Fingerprint class method) (qsprpred.data.descriptors.fingerprints.LayeredFP class method) (qsprpred.data.descriptors.fingerprints.MaccsFP class method) (qsprpred.data.descriptors.fingerprints.MorganFP class method) (qsprpred.data.descriptors.fingerprints.PatternFP class method) (qsprpred.data.descriptors.fingerprints.RDKitFP class method) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP class method) (qsprpred.data.descriptors.fingerprints.TopologicalFP class method) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet class method) (qsprpred.data.descriptors.sets.DescriptorSet class method) (qsprpred.data.descriptors.sets.DrugExPhyschem class method) (qsprpred.data.descriptors.sets.PredictorDesc class method) (qsprpred.data.descriptors.sets.RandomDescs class method) (qsprpred.data.descriptors.sets.RDKitDescs class method) (qsprpred.data.descriptors.sets.SmilesDesc class method) (qsprpred.data.descriptors.sets.TanimotoDistances class method) (qsprpred.data.GBMTRandomSplit class method) (qsprpred.data.MoleculeTable class method) (qsprpred.data.processing.applicability_domain.ApplicabilityDomain class method) (qsprpred.data.processing.applicability_domain.KNNApplicabilityDomain class method) (qsprpred.data.processing.applicability_domain.MLChemAD class method) (qsprpred.data.processing.data_filters.CategoryFilter class method) (qsprpred.data.processing.data_filters.DataFilter class method) (qsprpred.data.processing.data_filters.NaNFilter class method) (qsprpred.data.processing.data_filters.OutlierFilter class method) (qsprpred.data.processing.data_filters.RepeatsFilter class method) (qsprpred.data.processing.feature_filters.BorutaFilter class method) (qsprpred.data.processing.feature_filters.FeatureFilter class method) (qsprpred.data.processing.feature_filters.HighCorrelationFilter class method) (qsprpred.data.processing.feature_filters.LowVarianceFilter class method) (qsprpred.data.processing.feature_transformers.FeatureTransformer class method) (qsprpred.data.processing.feature_transformers.SklearnStep class method) (qsprpred.data.processing.imputers.FeatureImputer class method) (qsprpred.data.processing.imputers.Imputer class method) (qsprpred.data.processing.imputers.TargetImputer class method) (qsprpred.data.processing.pipeline.DatasetPipeline class method) (qsprpred.data.processing.pipeline.Pipeline class method) (qsprpred.data.processing.step.DummyStep class method) (qsprpred.data.processing.step.Shuffle class method) (qsprpred.data.processing.step.Step class method) (qsprpred.data.processing.target_transformers.Discretizer class method) (qsprpred.data.processing.target_transformers.SimpleTargetTransformer class method) (qsprpred.data.processing.target_transformers.TargetTransformer class method) (qsprpred.data.QSPRTable class method) (qsprpred.data.RandomSplit class method) (qsprpred.data.sampling.splits.BootstrapSplit class method) (qsprpred.data.sampling.splits.ClusterSplit class method) (qsprpred.data.sampling.splits.DataSplit class method) (qsprpred.data.sampling.splits.GBMTDataSplit class method) (qsprpred.data.sampling.splits.GBMTRandomSplit class method) (qsprpred.data.sampling.splits.ManualSplit class method) (qsprpred.data.sampling.splits.RandomSplit class method) (qsprpred.data.sampling.splits.ScaffoldSplit class method) (qsprpred.data.sampling.splits.TemporalSplit class method) (qsprpred.data.ScaffoldSplit class method) (qsprpred.data.storage.interfaces.chem_store.ChemStore class method) (qsprpred.data.storage.interfaces.data_store.DataStorage class method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage class method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore class method) (qsprpred.data.storage.tabular.simple.PandasChemStore class method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore class method) (qsprpred.data.tables.descriptor.DescriptorTable class method) (qsprpred.data.tables.interfaces.data_set_dependent.DataSetDependent class method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet class method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet class method) (qsprpred.data.tables.mol.MoleculeTable class method) (qsprpred.data.tables.pnds.PandasDataTable class method) (qsprpred.data.tables.qspr.QSPRTable class method) (qsprpred.data.TemporalSplit class method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage class method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage class method) (qsprpred.extra.gpu.models.base.QSPRModelGPU class method) (qsprpred.extra.models.random.RandomModel class method) (qsprpred.models.AssessorMonitor class method) (qsprpred.models.BaseMonitor class method) (qsprpred.models.early_stopping.EarlyStopping class method) (qsprpred.models.FileMonitor class method) (qsprpred.models.FitMonitor class method) (qsprpred.models.HyperparameterOptimizationMonitor class method) (qsprpred.models.model.QSPRModel class method) (qsprpred.models.monitors.AssessorMonitor class method) (qsprpred.models.monitors.BaseMonitor class method) (qsprpred.models.monitors.FileMonitor class method) (qsprpred.models.monitors.FitMonitor class method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor class method) (qsprpred.models.monitors.ListMonitor class method) (qsprpred.models.monitors.NullMonitor class method) (qsprpred.models.monitors.WandBMonitor class method) (qsprpred.models.QSPRModel class method) (qsprpred.models.scikit_learn.SklearnModel class method) (qsprpred.models.SklearnModel class method) (qsprpred.models.WandBMonitor class method) (qsprpred.TargetSpec class method) (qsprpred.tasks.TargetSpec class method) (qsprpred.utils.serialization.JSONSerializable class method) fromList() (qsprpred.TargetSpec class method) (qsprpred.tasks.TargetSpec class method) fromMolTable() (qsprpred.data.QSPRTable class method) (qsprpred.data.tables.qspr.QSPRTable class method) fromSDF() (qsprpred.data.MoleculeTable class method) (qsprpred.data.QSPRTable class method) (qsprpred.data.tables.mol.MoleculeTable class method) (qsprpred.data.tables.qspr.QSPRTable class method) fromSettings() (qsprpred.data.chem.standardizers.base.ChemStandardizer class method) (qsprpred.data.chem.standardizers.check_smiles.ValidationStandardizer class method) (qsprpred.data.chem.standardizers.chembl.ChemblStandardizer class method) (qsprpred.data.chem.standardizers.ChemStandardizer class method) (qsprpred.data.chem.standardizers.naive.NaiveStandardizer class method) (qsprpred.data.chem.standardizers.papyrus.PapyrusStandardizer method) fromSettingsFile() (qsprpred.data.chem.standardizers.base.ChemStandardizer class method) (qsprpred.data.chem.standardizers.check_smiles.ValidationStandardizer class method) (qsprpred.data.chem.standardizers.chembl.ChemblStandardizer class method) (qsprpred.data.chem.standardizers.ChemStandardizer class method) (qsprpred.data.chem.standardizers.naive.NaiveStandardizer class method) (qsprpred.data.chem.standardizers.papyrus.PapyrusStandardizer class method) fromSMILES() (qsprpred.data.MoleculeTable class method) (qsprpred.data.QSPRTable class method) (qsprpred.data.tables.mol.MoleculeTable class method) (qsprpred.data.tables.qspr.QSPRTable class method) fromTableFile() (qsprpred.data.MoleculeTable class method) (qsprpred.data.QSPRTable class method) (qsprpred.data.tables.mol.MoleculeTable class method) (qsprpred.data.tables.qspr.QSPRTable class method) func() (qsprpred.utils.tests.TestMultiProcGenerators static method) (qsprpred.utils.tests.TestThreadedGenerators static method) func_args() (qsprpred.utils.tests.TestMultiProcGenerators static method) func_batched() (qsprpred.utils.tests.TestMultiProcGenerators static method) (qsprpred.utils.tests.TestThreadedGenerators static method) func_timeout() (qsprpred.utils.tests.TestMultiProcGenerators static method) function_as_string() (in module qsprpred.utils.serialization) function_from_string() (in module qsprpred.utils.serialization)

G

GBMTDataSplit (class in qsprpred.data.sampling.splits) GBMTRandomSplit (class in qsprpred.data) (class in qsprpred.data.sampling.splits) generate_backup_dir() (in module qsprpred.logs.utils) generate_backup_runID() (in module qsprpred.logs.utils) generate_padded_index() (in module qsprpred.utils.stringops) generateDescriptorDataSetName() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) generateIndex() (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) get_features_to_be_imputed() (qsprpred.data.processing.imputers.FeatureImputer method) get_git_info() (in module qsprpred.logs.config) get_probas() (qsprpred.extra.models.random.MedianDistributionAlgorithm method) (qsprpred.extra.models.random.RandomDistributionAlgorithm method) (qsprpred.extra.models.random.RatioDistributionAlgorithm method) (qsprpred.extra.models.random.ScipyDistributionAlgorithm method) get_random_string() (in module qsprpred.utils.stringops) get_runid() (in module qsprpred.logs.config) getAllDescriptorSets() (qsprpred.benchmarks.tests.BenchmarkingTest class method) (qsprpred.benchmarks.tests.BenchMarkTestCase class method) (qsprpred.benchmarks.tests.DataSourceTesting class method) (qsprpred.data.chem.tests.TestClusters class method) (qsprpred.data.chem.tests.TestScaffolds class method) (qsprpred.data.chem.tests.TestStandardizers class method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation class method) (qsprpred.data.descriptors.tests.TestDescriptorSets class method) (qsprpred.data.processing.tests.TestApplicabilityDomain class method) (qsprpred.data.processing.tests.TestDataFilters class method) (qsprpred.data.processing.tests.TestDatasetPipeline class method) (qsprpred.data.processing.tests.TestDummyStep class method) (qsprpred.data.processing.tests.TestFeatureFilters class method) (qsprpred.data.processing.tests.TestFeatureTransformers class method) (qsprpred.data.processing.tests.TestImputers class method) (qsprpred.data.processing.tests.TestMolProcessor class method) (qsprpred.data.processing.tests.TestPipeline class method) (qsprpred.data.processing.tests.TestShuffle class method) (qsprpred.data.processing.tests.TestTargetTransformers class method) (qsprpred.data.sampling.tests.TestDataSplitters class method) (qsprpred.data.sampling.tests.TestFoldSplitters class method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest class method) (qsprpred.data.tables.tests.TestApply class method) (qsprpred.data.tables.tests.TestDataSetPreProcessing class method) (qsprpred.data.tables.tests.TestMolTable class method) (qsprpred.data.tables.tests.TestQSPRTable class method) (qsprpred.data.tables.tests.TestSearchFeatures class method) (qsprpred.models.tests.SklearnBaseModelTestCase class method) (qsprpred.models.tests.TestAttachedApplicabilityDomain class method) (qsprpred.models.tests.TestEarlyStopping class method) (qsprpred.models.tests.TestMonitors class method) (qsprpred.models.tests.TestSklearnClassification class method) (qsprpred.models.tests.TestSklearnClassificationMultiTask class method) (qsprpred.models.tests.TestSklearnRegression class method) (qsprpred.models.tests.TestSklearnRegressionMultiTask class method) (qsprpred.models.tests.TestSklearnSerialization class method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest class method) (qsprpred.plotting.tests.CorrPlotTest class method) (qsprpred.plotting.tests.MetricsPlotTest class method) (qsprpred.plotting.tests.PlottingTest class method) (qsprpred.plotting.tests.ROCPlotTest class method) (qsprpred.plotting.tests.WilliamsPlotTest class method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn class method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn class method) (qsprpred.utils.testing.path_mixins.DataSetsPathMixIn class method) (qsprpred.utils.testing.path_mixins.ModelDataSetsPathMixIn class method) getBigDF() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.benchmarks.tests.DataSourceTesting method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn method) (qsprpred.utils.testing.path_mixins.DataSetsPathMixIn method) (qsprpred.utils.testing.path_mixins.ModelDataSetsPathMixIn method) getClusterNames() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) getClusters() (qsprpred.data.chem.clustering.FPSimilarityClusters method) (qsprpred.data.chem.clustering.FPSimilarityLeaderPickerClusters method) (qsprpred.data.chem.clustering.FPSimilarityMaxMinClusters method) (qsprpred.data.chem.clustering.MoleculeClusters method) (qsprpred.data.chem.clustering.RandomClusters method) (qsprpred.data.chem.clustering.ScaffoldClusters method) (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) getCombos() (in module qsprpred.data.processing.tests) getConfusionMatrixDict() (qsprpred.plotting.classification.ConfusionMatrixPlot method) getData() (qsprpred.benchmarks.tests.DataSourceTesting method) (qsprpred.data.sources.data_source.DataSource method) (qsprpred.data.sources.DataSource method) (qsprpred.data.sources.papyrus.papyrus_class.Papyrus method) getDataPrepGrid() (qsprpred.benchmarks.tests.BenchmarkingTest class method) (qsprpred.benchmarks.tests.BenchMarkTestCase class method) (qsprpred.benchmarks.tests.DataSourceTesting class method) (qsprpred.data.chem.tests.TestClusters class method) (qsprpred.data.chem.tests.TestScaffolds class method) (qsprpred.data.chem.tests.TestStandardizers class method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation class method) (qsprpred.data.descriptors.tests.TestDescriptorSets class method) (qsprpred.data.processing.tests.TestApplicabilityDomain class method) (qsprpred.data.processing.tests.TestDataFilters class method) (qsprpred.data.processing.tests.TestDatasetPipeline class method) (qsprpred.data.processing.tests.TestDummyStep class method) (qsprpred.data.processing.tests.TestFeatureFilters class method) (qsprpred.data.processing.tests.TestFeatureTransformers class method) (qsprpred.data.processing.tests.TestImputers class method) (qsprpred.data.processing.tests.TestMolProcessor class method) (qsprpred.data.processing.tests.TestPipeline class method) (qsprpred.data.processing.tests.TestShuffle class method) (qsprpred.data.processing.tests.TestTargetTransformers class method) (qsprpred.data.sampling.tests.TestDataSplitters class method) (qsprpred.data.sampling.tests.TestFoldSplitters class method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest class method) (qsprpred.data.tables.tests.TestApply class method) (qsprpred.data.tables.tests.TestDataSetPreProcessing class method) (qsprpred.data.tables.tests.TestMolTable class method) (qsprpred.data.tables.tests.TestQSPRTable class method) (qsprpred.data.tables.tests.TestSearchFeatures class method) (qsprpred.models.tests.SklearnBaseModelTestCase class method) (qsprpred.models.tests.TestAttachedApplicabilityDomain class method) (qsprpred.models.tests.TestEarlyStopping class method) (qsprpred.models.tests.TestMonitors class method) (qsprpred.models.tests.TestSklearnClassification class method) (qsprpred.models.tests.TestSklearnClassificationMultiTask class method) (qsprpred.models.tests.TestSklearnRegression class method) (qsprpred.models.tests.TestSklearnRegressionMultiTask class method) (qsprpred.models.tests.TestSklearnSerialization class method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest class method) (qsprpred.plotting.tests.CorrPlotTest class method) (qsprpred.plotting.tests.MetricsPlotTest class method) (qsprpred.plotting.tests.PlottingTest class method) (qsprpred.plotting.tests.ROCPlotTest class method) (qsprpred.plotting.tests.WilliamsPlotTest class method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn class method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn class method) (qsprpred.utils.testing.path_mixins.DataSetsPathMixIn class method) (qsprpred.utils.testing.path_mixins.ModelDataSetsPathMixIn class method) getDataSet() (qsprpred.benchmarks.tests.DataSourceTesting method) (qsprpred.data.BootstrapSplit method) (qsprpred.data.ClusterSplit method) (qsprpred.data.GBMTRandomSplit method) (qsprpred.data.processing.data_filters.CategoryFilter method) (qsprpred.data.processing.data_filters.DataFilter method) (qsprpred.data.processing.data_filters.NaNFilter method) (qsprpred.data.processing.data_filters.OutlierFilter method) (qsprpred.data.processing.data_filters.RepeatsFilter method) (qsprpred.data.sampling.splits.BootstrapSplit method) (qsprpred.data.sampling.splits.ClusterSplit method) (qsprpred.data.sampling.splits.GBMTDataSplit method) (qsprpred.data.sampling.splits.GBMTRandomSplit method) (qsprpred.data.sampling.splits.ManualSplit method) (qsprpred.data.sampling.splits.ScaffoldSplit method) (qsprpred.data.sampling.splits.TemporalSplit method) (qsprpred.data.ScaffoldSplit method) (qsprpred.data.sources.data_source.DataSource method) (qsprpred.data.sources.DataSource method) (qsprpred.data.sources.papyrus.papyrus_class.Papyrus method) (qsprpred.data.tables.interfaces.data_set_dependent.DataSetDependent method) (qsprpred.data.TemporalSplit method) getDefaultCalculatorCombo() (qsprpred.benchmarks.tests.BenchmarkingTest class method) (qsprpred.benchmarks.tests.BenchMarkTestCase class method) (qsprpred.benchmarks.tests.DataSourceTesting class method) (qsprpred.data.chem.tests.TestClusters class method) (qsprpred.data.chem.tests.TestScaffolds class method) (qsprpred.data.chem.tests.TestStandardizers class method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation class method) (qsprpred.data.descriptors.tests.TestDescriptorSets class method) (qsprpred.data.processing.tests.TestApplicabilityDomain class method) (qsprpred.data.processing.tests.TestDataFilters class method) (qsprpred.data.processing.tests.TestDatasetPipeline class method) (qsprpred.data.processing.tests.TestDummyStep class method) (qsprpred.data.processing.tests.TestFeatureFilters class method) (qsprpred.data.processing.tests.TestFeatureTransformers class method) (qsprpred.data.processing.tests.TestImputers class method) (qsprpred.data.processing.tests.TestMolProcessor class method) (qsprpred.data.processing.tests.TestPipeline class method) (qsprpred.data.processing.tests.TestShuffle class method) (qsprpred.data.processing.tests.TestTargetTransformers class method) (qsprpred.data.sampling.tests.TestDataSplitters class method) (qsprpred.data.sampling.tests.TestFoldSplitters class method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest class method) (qsprpred.data.tables.tests.TestApply class method) (qsprpred.data.tables.tests.TestDataSetPreProcessing class method) (qsprpred.data.tables.tests.TestMolTable class method) (qsprpred.data.tables.tests.TestQSPRTable class method) (qsprpred.data.tables.tests.TestSearchFeatures class method) (qsprpred.models.tests.SklearnBaseModelTestCase class method) (qsprpred.models.tests.TestAttachedApplicabilityDomain class method) (qsprpred.models.tests.TestEarlyStopping class method) (qsprpred.models.tests.TestMonitors class method) (qsprpred.models.tests.TestSklearnClassification class method) (qsprpred.models.tests.TestSklearnClassificationMultiTask class method) (qsprpred.models.tests.TestSklearnRegression class method) (qsprpred.models.tests.TestSklearnRegressionMultiTask class method) (qsprpred.models.tests.TestSklearnSerialization class method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest class method) (qsprpred.plotting.tests.CorrPlotTest class method) (qsprpred.plotting.tests.MetricsPlotTest class method) (qsprpred.plotting.tests.PlottingTest class method) (qsprpred.plotting.tests.ROCPlotTest class method) (qsprpred.plotting.tests.WilliamsPlotTest class method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn class method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn class method) (qsprpred.utils.testing.path_mixins.DataSetsPathMixIn class method) (qsprpred.utils.testing.path_mixins.ModelDataSetsPathMixIn class method) getDefaultPrep() (qsprpred.benchmarks.tests.BenchmarkingTest static method) (qsprpred.benchmarks.tests.BenchMarkTestCase static method) (qsprpred.benchmarks.tests.DataSourceTesting static method) (qsprpred.data.chem.tests.TestClusters static method) (qsprpred.data.chem.tests.TestScaffolds static method) (qsprpred.data.chem.tests.TestStandardizers static method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation static method) (qsprpred.data.descriptors.tests.TestDescriptorSets static method) (qsprpred.data.processing.tests.TestApplicabilityDomain static method) (qsprpred.data.processing.tests.TestDataFilters static method) (qsprpred.data.processing.tests.TestDatasetPipeline static method) (qsprpred.data.processing.tests.TestDummyStep static method) (qsprpred.data.processing.tests.TestFeatureFilters static method) (qsprpred.data.processing.tests.TestFeatureTransformers static method) (qsprpred.data.processing.tests.TestImputers static method) (qsprpred.data.processing.tests.TestMolProcessor static method) (qsprpred.data.processing.tests.TestPipeline static method) (qsprpred.data.processing.tests.TestShuffle static method) (qsprpred.data.processing.tests.TestTargetTransformers static method) (qsprpred.data.sampling.tests.TestDataSplitters static method) (qsprpred.data.sampling.tests.TestFoldSplitters static method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest static method) (qsprpred.data.tables.tests.TestApply static method) (qsprpred.data.tables.tests.TestDataSetPreProcessing static method) (qsprpred.data.tables.tests.TestMolTable static method) (qsprpred.data.tables.tests.TestQSPRTable static method) (qsprpred.data.tables.tests.TestSearchFeatures static method) (qsprpred.models.tests.SklearnBaseModelTestCase static method) (qsprpred.models.tests.TestAttachedApplicabilityDomain static method) (qsprpred.models.tests.TestEarlyStopping static method) (qsprpred.models.tests.TestMonitors static method) (qsprpred.models.tests.TestSklearnClassification static method) (qsprpred.models.tests.TestSklearnClassificationMultiTask static method) (qsprpred.models.tests.TestSklearnRegression static method) (qsprpred.models.tests.TestSklearnRegressionMultiTask static method) (qsprpred.models.tests.TestSklearnSerialization static method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest static method) (qsprpred.plotting.tests.CorrPlotTest static method) (qsprpred.plotting.tests.MetricsPlotTest static method) (qsprpred.plotting.tests.PlottingTest static method) (qsprpred.plotting.tests.ROCPlotTest static method) (qsprpred.plotting.tests.WilliamsPlotTest static method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn static method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn static method) (qsprpred.utils.testing.path_mixins.DataSetsPathMixIn static method) (qsprpred.utils.testing.path_mixins.ModelDataSetsPathMixIn static method) getDescList() (qsprpred.data.descriptors.tests.TestDescriptorCalculation static method) getDescriptorNames() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.descriptor_provider.DescriptorProvider method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) getDescriptors() (qsprpred.data.descriptors.fingerprints.AtomPairFP method) (qsprpred.data.descriptors.fingerprints.AvalonFP method) (qsprpred.data.descriptors.fingerprints.Fingerprint method) (qsprpred.data.descriptors.fingerprints.LayeredFP method) (qsprpred.data.descriptors.fingerprints.MaccsFP method) (qsprpred.data.descriptors.fingerprints.MorganFP method) (qsprpred.data.descriptors.fingerprints.PatternFP method) (qsprpred.data.descriptors.fingerprints.RDKitFP method) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP method) (qsprpred.data.descriptors.fingerprints.TopologicalFP method) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet method) (qsprpred.data.descriptors.sets.DescriptorSet method) (qsprpred.data.descriptors.sets.DrugExPhyschem method) (qsprpred.data.descriptors.sets.PredictorDesc method) (qsprpred.data.descriptors.sets.RandomDescs method) (qsprpred.data.descriptors.sets.RDKitDescs method) (qsprpred.data.descriptors.sets.SmilesDesc method) (qsprpred.data.descriptors.sets.TanimotoDistances method) (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.descriptor_provider.DescriptorProvider method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) getDescriptorSets() (qsprpred.data.tables.tests.TestMolTable static method) getDF() (qsprpred.data.descriptors.sets.DataFrameDescriptorSet method) (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method)

getEpochs() (qsprpred.models.early_stopping.EarlyStopping method) getGPUs() (qsprpred.benchmarks.Replica method) (qsprpred.benchmarks.replica.Replica method) (qsprpred.extra.gpu.models.base.QSPRModelGPU method) getHashID() (qsprpred.data.chem.standardizers.base.ChemStandardizer method) (qsprpred.data.chem.standardizers.check_smiles.ValidationStandardizer method) (qsprpred.data.chem.standardizers.chembl.ChemblStandardizer method) (qsprpred.data.chem.standardizers.ChemStandardizer method) (qsprpred.data.chem.standardizers.naive.NaiveStandardizer method) (qsprpred.data.chem.standardizers.papyrus.PapyrusStandardizer method) getID() (qsprpred.data.chem.standardizers.base.ChemStandardizer method) (qsprpred.data.chem.standardizers.check_smiles.ValidationStandardizer method) (qsprpred.data.chem.standardizers.chembl.ChemblStandardizer method) (qsprpred.data.chem.standardizers.ChemStandardizer method) (qsprpred.data.chem.standardizers.naive.NaiveStandardizer method) (qsprpred.data.chem.standardizers.papyrus.PapyrusStandardizer method) getIndex() (qsprpred.data.descriptors.sets.DataFrameDescriptorSet method) getIndexCols() (qsprpred.data.descriptors.sets.DataFrameDescriptorSet method) getIntervals() (qsprpred.data.processing.target_transformers.Discretizer method) getInverseTransformer() (qsprpred.data.processing.target_transformers.SimpleTargetTransformer method) getLoggerForReplica() (qsprpred.benchmarks.BenchmarkRunner class method) (qsprpred.benchmarks.runner.BenchmarkRunner class method) getModel() (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) getModelTask() (qsprpred.ModelTasks static method) (qsprpred.tasks.ModelTasks static method) getMol() (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) getMolCount() (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) getMolIDs() (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) getName() (qsprpred.benchmarks.runner.ExcThread method) getNames() (qsprpred.TargetSpec static method) (qsprpred.tasks.TargetSpec static method) getParameters() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) getParamGrid() (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.utils.testing.check_mixins.ModelCheckMixIn method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) getPCMInfo() (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) getPool() (qsprpred.extra.gpu.utils.parallel.TorchJITGenerator method) (qsprpred.utils.parallel.JITParallelGenerator method) (qsprpred.utils.parallel.MultiprocessingJITGenerator method) (qsprpred.utils.parallel.PebbleJITGenerator method) (qsprpred.utils.parallel.ThreadsJITGenerator method) getPrepCombos() (qsprpred.benchmarks.tests.BenchmarkingTest class method) (qsprpred.benchmarks.tests.BenchMarkTestCase class method) (qsprpred.benchmarks.tests.DataSourceTesting class method) (qsprpred.data.chem.tests.TestClusters class method) (qsprpred.data.chem.tests.TestScaffolds class method) (qsprpred.data.chem.tests.TestStandardizers class method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation class method) (qsprpred.data.descriptors.tests.TestDescriptorSets class method) (qsprpred.data.processing.tests.TestApplicabilityDomain class method) (qsprpred.data.processing.tests.TestDataFilters class method) (qsprpred.data.processing.tests.TestDatasetPipeline class method) (qsprpred.data.processing.tests.TestDummyStep class method) (qsprpred.data.processing.tests.TestFeatureFilters class method) (qsprpred.data.processing.tests.TestFeatureTransformers class method) (qsprpred.data.processing.tests.TestImputers class method) (qsprpred.data.processing.tests.TestMolProcessor class method) (qsprpred.data.processing.tests.TestPipeline class method) (qsprpred.data.processing.tests.TestShuffle class method) (qsprpred.data.processing.tests.TestTargetTransformers class method) (qsprpred.data.sampling.tests.TestDataSplitters class method) (qsprpred.data.sampling.tests.TestFoldSplitters class method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest class method) (qsprpred.data.tables.tests.TestApply class method) (qsprpred.data.tables.tests.TestDataSetPreProcessing class method) (qsprpred.data.tables.tests.TestMolTable class method) (qsprpred.data.tables.tests.TestQSPRTable class method) (qsprpred.data.tables.tests.TestSearchFeatures class method) (qsprpred.models.tests.SklearnBaseModelTestCase class method) (qsprpred.models.tests.TestAttachedApplicabilityDomain class method) (qsprpred.models.tests.TestEarlyStopping class method) (qsprpred.models.tests.TestMonitors class method) (qsprpred.models.tests.TestSklearnClassification class method) (qsprpred.models.tests.TestSklearnClassificationMultiTask class method) (qsprpred.models.tests.TestSklearnRegression class method) (qsprpred.models.tests.TestSklearnRegressionMultiTask class method) (qsprpred.models.tests.TestSklearnSerialization class method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest class method) (qsprpred.plotting.tests.CorrPlotTest class method) (qsprpred.plotting.tests.MetricsPlotTest class method) (qsprpred.plotting.tests.PlottingTest class method) (qsprpred.plotting.tests.ROCPlotTest class method) (qsprpred.plotting.tests.WilliamsPlotTest class method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn class method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn class method) (qsprpred.utils.testing.path_mixins.DataSetsPathMixIn class method) (qsprpred.utils.testing.path_mixins.ModelDataSetsPathMixIn class method) getPropDict() (qsprpred.data.descriptors.sets.DrugExPhyschem static method) getProperties() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) getProperty() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) getProtein() (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) getProteinData() (qsprpred.data.sources.papyrus.papyrus_class.Papyrus method) getRepresentations() (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) getResult() (qsprpred.extra.gpu.utils.parallel.TorchJITGenerator method) (qsprpred.utils.parallel.JITParallelGenerator method) (qsprpred.utils.parallel.MultiprocessingJITGenerator method) (qsprpred.utils.parallel.PebbleJITGenerator method) (qsprpred.utils.parallel.ThreadsJITGenerator method) getScaffoldGroups() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) getScaffoldNames() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) getScaffolds() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) getSeedList() (qsprpred.benchmarks.BenchmarkRunner method) (qsprpred.benchmarks.runner.BenchmarkRunner method) getSmallDF() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.benchmarks.tests.DataSourceTesting method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn method) (qsprpred.utils.testing.path_mixins.DataSetsPathMixIn method) (qsprpred.utils.testing.path_mixins.ModelDataSetsPathMixIn method) getSplit() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.qspr.QSPRTable method) getStorage() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.benchmarks.tests.DataSourceTesting method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.StorageTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn method) (qsprpred.utils.testing.path_mixins.DataSetsPathMixIn method) (qsprpred.utils.testing.path_mixins.ModelDataSetsPathMixIn method) getSubset() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) getSummary() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.plotting.classification.CalibrationPlot method) (qsprpred.plotting.classification.ClassifierPlot method) (qsprpred.plotting.classification.ConfusionMatrixPlot method) (qsprpred.plotting.classification.MetricsPlot method) (qsprpred.plotting.classification.PRCPlot method) (qsprpred.plotting.classification.ROCPlot method) (qsprpred.plotting.regression.CorrelationPlot method) (qsprpred.plotting.regression.RegressionPlot method) (qsprpred.plotting.regression.WilliamsPlot method) (qsprpred.utils.interfaces.summarizable.Summarizable method) getSupportedTasks() (qsprpred.plotting.base_plot.ModelPlot method) (qsprpred.plotting.classification.CalibrationPlot method) (qsprpred.plotting.classification.ClassifierPlot method) (qsprpred.plotting.classification.ConfusionMatrixPlot method) (qsprpred.plotting.classification.MetricsPlot method) (qsprpred.plotting.classification.PRCPlot method) (qsprpred.plotting.classification.ROCPlot method) (qsprpred.plotting.regression.CorrelationPlot method) (qsprpred.plotting.regression.RegressionPlot method) (qsprpred.plotting.regression.WilliamsPlot method) getTable() (qsprpred.data.tables.tests.TestMolTable method) getTarget() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.qspr.QSPRTable method) getTargetPropertiesNames() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.qspr.QSPRTable method) getTargets() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.qspr.QSPRTable method) getTargetSpec() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.qspr.QSPRTable method) getTargetSpecs() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.qspr.QSPRTable method) getTaskFromTh() (qsprpred.TargetTasks class method) (qsprpred.tasks.TargetTasks class method) getTransformer() (qsprpred.data.processing.target_transformers.SimpleTargetTransformer method) gridFile (qsprpred.models.tests.SklearnBaseModelTestCase property) (qsprpred.models.tests.TestMonitors property) (qsprpred.models.tests.TestSklearnClassification property) (qsprpred.models.tests.TestSklearnClassificationMultiTask property) (qsprpred.models.tests.TestSklearnRegression property) (qsprpred.models.tests.TestSklearnRegressionMultiTask property) (qsprpred.models.tests.TestSklearnSerialization property) (qsprpred.utils.testing.check_mixins.ModelCheckMixIn property) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn property) GridSearchOptimization (class in qsprpred.models) (class in qsprpred.models.hyperparam_optimization)

H

handleException() (qsprpred.extra.gpu.utils.parallel.TorchJITGenerator method) (qsprpred.utils.parallel.JITParallelGenerator method) (qsprpred.utils.parallel.MultiprocessingJITGenerator method) (qsprpred.utils.parallel.PebbleJITGenerator method) (qsprpred.utils.parallel.ThreadsJITGenerator method) handleInvalidsInPredictions() (qsprpred.extra.gpu.models.base.QSPRModelGPU static method) (qsprpred.extra.models.random.RandomModel static method) (qsprpred.models.model.QSPRModel static method) (qsprpred.models.QSPRModel static method) (qsprpred.models.scikit_learn.SklearnModel static method) (qsprpred.models.SklearnModel static method) hasClusters (qsprpred.data.MoleculeTable property) (qsprpred.data.QSPRTable property) (qsprpred.data.tables.mol.MoleculeTable property) (qsprpred.data.tables.qspr.QSPRTable property) hasDataSet (qsprpred.data.BootstrapSplit property) (qsprpred.data.ClusterSplit property) (qsprpred.data.GBMTRandomSplit property) (qsprpred.data.processing.data_filters.CategoryFilter property) (qsprpred.data.processing.data_filters.DataFilter property) (qsprpred.data.processing.data_filters.NaNFilter property) (qsprpred.data.processing.data_filters.OutlierFilter property) (qsprpred.data.processing.data_filters.RepeatsFilter property) (qsprpred.data.sampling.splits.BootstrapSplit property) (qsprpred.data.sampling.splits.ClusterSplit property) (qsprpred.data.sampling.splits.GBMTDataSplit property) (qsprpred.data.sampling.splits.GBMTRandomSplit property) (qsprpred.data.sampling.splits.ManualSplit property) (qsprpred.data.sampling.splits.ScaffoldSplit property) (qsprpred.data.sampling.splits.TemporalSplit property) (qsprpred.data.ScaffoldSplit property) (qsprpred.data.tables.interfaces.data_set_dependent.DataSetDependent property) (qsprpred.data.TemporalSplit property) hasDescriptors() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.descriptor_provider.DescriptorProvider method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method)

hasProperty() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) hasScaffoldGroups (qsprpred.data.MoleculeTable property) (qsprpred.data.QSPRTable property) (qsprpred.data.tables.mol.MoleculeTable property) (qsprpred.data.tables.qspr.QSPRTable property) hasScaffolds (qsprpred.data.MoleculeTable property) (qsprpred.data.QSPRTable property) (qsprpred.data.tables.mol.MoleculeTable property) (qsprpred.data.tables.qspr.QSPRTable property) HighCorrelationFilter (class in qsprpred.data.processing.feature_filters) HyperparameterOptimization (class in qsprpred.models) (class in qsprpred.models.hyperparam_optimization) HyperparameterOptimizationMonitor (class in qsprpred.models) (class in qsprpred.models.monitors)

I

id (qsprpred.benchmarks.Replica property) (qsprpred.benchmarks.replica.Replica property) (qsprpred.data.storage.interfaces.stored_mol.StoredMol property) (qsprpred.data.storage.tabular.hierarchical.RepresentationMol property) (qsprpred.data.storage.tabular.stored_mol.TabularMol property) (qsprpred.extra.data.storage.protein.interfaces.storedprotein.StoredProtein property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProtein property) id() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) ident (qsprpred.benchmarks.runner.ExcThread property) Identifiable (class in qsprpred.data.chem.identifiers) identifier (qsprpred.data.chem.identifiers.Identifiable property) (qsprpred.data.MoleculeTable property) (qsprpred.data.QSPRTable property) (qsprpred.data.storage.interfaces.chem_store.ChemStore property) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore property) (qsprpred.data.storage.tabular.simple.PandasChemStore property) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore property) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet property) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet property) (qsprpred.data.tables.mol.MoleculeTable property) (qsprpred.data.tables.qspr.QSPRTable property) idProp (qsprpred.data.MoleculeTable property) (qsprpred.data.QSPRTable property) (qsprpred.data.storage.interfaces.chem_store.ChemStore property) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage property) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore property) (qsprpred.data.storage.tabular.simple.PandasChemStore property) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore property) (qsprpred.data.tables.descriptor.DescriptorTable property) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet property) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet property) (qsprpred.data.tables.mol.MoleculeTable property) (qsprpred.data.tables.pnds.PandasDataTable property) (qsprpred.data.tables.qspr.QSPRTable property) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage property) Imputer (class in qsprpred.data.processing.imputers) InchiIdentifier (class in qsprpred.data.chem.identifiers) IndexIdentifier (class in qsprpred.data.chem.identifiers) init_logfile() (in module qsprpred.logs.config) initData() (qsprpred.benchmarks.BenchmarkRunner class method) (qsprpred.benchmarks.Replica method) (qsprpred.benchmarks.replica.Replica method) (qsprpred.benchmarks.runner.BenchmarkRunner class method) initFromData() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) initModel() (qsprpred.benchmarks.Replica method) (qsprpred.benchmarks.replica.Replica method) initRandomState() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) interactive_grid() (in module qsprpred.plotting.grid_visualizers) inverse_transform_dict (qsprpred.data.processing.target_transformers.SimpleTargetTransformer attribute) inverseTransform() (qsprpred.data.processing.target_transformers.SimpleTargetTransformer method) is_alive() (qsprpred.benchmarks.runner.ExcThread method) isClassification() (qsprpred.ModelTasks method) (qsprpred.TargetTasks method) (qsprpred.tasks.ModelTasks method) (qsprpred.tasks.TargetTasks method)

isDaemon() (qsprpred.benchmarks.runner.ExcThread method) isFP (qsprpred.data.descriptors.fingerprints.AtomPairFP property) (qsprpred.data.descriptors.fingerprints.AvalonFP property) (qsprpred.data.descriptors.fingerprints.Fingerprint property) (qsprpred.data.descriptors.fingerprints.LayeredFP property) (qsprpred.data.descriptors.fingerprints.MaccsFP property) (qsprpred.data.descriptors.fingerprints.MorganFP property) (qsprpred.data.descriptors.fingerprints.PatternFP property) (qsprpred.data.descriptors.fingerprints.RDKitFP property) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP property) (qsprpred.data.descriptors.fingerprints.TopologicalFP property) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet property) (qsprpred.data.descriptors.sets.DescriptorSet property) (qsprpred.data.descriptors.sets.DrugExPhyschem property) (qsprpred.data.descriptors.sets.PredictorDesc property) (qsprpred.data.descriptors.sets.RandomDescs property) (qsprpred.data.descriptors.sets.RDKitDescs property) (qsprpred.data.descriptors.sets.SmilesDesc property) (qsprpred.data.descriptors.sets.TanimotoDistances property) isMixed() (qsprpred.ModelTasks method) (qsprpred.tasks.ModelTasks method) isMultiTask (qsprpred.data.QSPRTable property) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet property) (qsprpred.data.tables.qspr.QSPRTable property) (qsprpred.extra.gpu.models.base.QSPRModelGPU property) (qsprpred.extra.models.random.RandomModel property) (qsprpred.models.model.QSPRModel property) (qsprpred.models.QSPRModel property) (qsprpred.models.scikit_learn.SklearnModel property) (qsprpred.models.SklearnModel property) isMultiTask() (qsprpred.ModelTasks method) (qsprpred.tasks.ModelTasks method) isRegression() (qsprpred.ModelTasks method) (qsprpred.TargetTasks method) (qsprpred.tasks.ModelTasks method) (qsprpred.tasks.TargetTasks method) iterChunks() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.chunk_iterable.ChunkIterable method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) iterMols() (qsprpred.data.descriptors.fingerprints.AtomPairFP static method) (qsprpred.data.descriptors.fingerprints.AvalonFP static method) (qsprpred.data.descriptors.fingerprints.Fingerprint static method) (qsprpred.data.descriptors.fingerprints.LayeredFP static method) (qsprpred.data.descriptors.fingerprints.MaccsFP static method) (qsprpred.data.descriptors.fingerprints.MorganFP static method) (qsprpred.data.descriptors.fingerprints.PatternFP static method) (qsprpred.data.descriptors.fingerprints.RDKitFP static method) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP static method) (qsprpred.data.descriptors.fingerprints.TopologicalFP static method) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet static method) (qsprpred.data.descriptors.sets.DescriptorSet static method) (qsprpred.data.descriptors.sets.DrugExPhyschem static method) (qsprpred.data.descriptors.sets.PredictorDesc static method) (qsprpred.data.descriptors.sets.RandomDescs static method) (qsprpred.data.descriptors.sets.RDKitDescs static method) (qsprpred.data.descriptors.sets.SmilesDesc static method) (qsprpred.data.descriptors.sets.TanimotoDistances static method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) iterMolsAndIDs() (qsprpred.data.chem.clustering.FPSimilarityClusters method) (qsprpred.data.chem.clustering.FPSimilarityLeaderPickerClusters method) (qsprpred.data.chem.clustering.FPSimilarityMaxMinClusters method) (qsprpred.data.chem.clustering.MoleculeClusters method) (qsprpred.data.chem.clustering.RandomClusters method) (qsprpred.data.chem.clustering.ScaffoldClusters method) (qsprpred.data.chem.matching.SMARTSMatchProcessor method) (qsprpred.data.chem.scaffolds.BemisMurcko method) (qsprpred.data.chem.scaffolds.BemisMurckoRDKit method) (qsprpred.data.chem.scaffolds.Scaffold method) (qsprpred.data.chem.standardizers.check_smiles.CheckSmilesValid method) (qsprpred.data.descriptors.fingerprints.AtomPairFP method) (qsprpred.data.descriptors.fingerprints.AvalonFP method) (qsprpred.data.descriptors.fingerprints.Fingerprint method) (qsprpred.data.descriptors.fingerprints.LayeredFP method) (qsprpred.data.descriptors.fingerprints.MaccsFP method) (qsprpred.data.descriptors.fingerprints.MorganFP method) (qsprpred.data.descriptors.fingerprints.PatternFP method) (qsprpred.data.descriptors.fingerprints.RDKitFP method) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP method) (qsprpred.data.descriptors.fingerprints.TopologicalFP method) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet method) (qsprpred.data.descriptors.sets.DescriptorSet method) (qsprpred.data.descriptors.sets.DrugExPhyschem method) (qsprpred.data.descriptors.sets.PredictorDesc method) (qsprpred.data.descriptors.sets.RandomDescs method) (qsprpred.data.descriptors.sets.RDKitDescs method) (qsprpred.data.descriptors.sets.SmilesDesc method) (qsprpred.data.descriptors.sets.TanimotoDistances method) (qsprpred.data.processing.mol_processor.MolProcessorWithID method) iterReplicas() (qsprpred.benchmarks.BenchmarkRunner method) (qsprpred.benchmarks.runner.BenchmarkRunner method) iterSplit() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.qspr.QSPRTable method)

J

JITParallelGenerator (class in qsprpred.utils.parallel)

join() (qsprpred.benchmarks.runner.ExcThread method) JSONSerializable (class in qsprpred.utils.serialization)

K

keepDescriptors() (qsprpred.data.tables.descriptor.DescriptorTable method) Kendall (class in qsprpred.models.assessment.metrics.regression)

KNNApplicabilityDomain (class in qsprpred.data.processing.applicability_domain) KPrimeSlope (class in qsprpred.models.assessment.metrics.regression) KSlope (class in qsprpred.models.assessment.metrics.regression)

L

LayeredFP (class in qsprpred.data.descriptors.fingerprints) LevelFilter (class in qsprpred.logs.config) LevelFormatter (class in qsprpred.logs.config) libsPath (qsprpred.data.storage.tabular.simple.PandasChemStore property) ListMonitor (class in qsprpred.models.monitors) listMonitorTest() (qsprpred.models.tests.TestMonitors method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) loadEstimator() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) loadEstimatorFromFile() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) loadParamsGrid() (qsprpred.extra.gpu.models.base.QSPRModelGPU class method) (qsprpred.extra.models.random.RandomModel class method) (qsprpred.models.model.QSPRModel class method) (qsprpred.models.QSPRModel class method) (qsprpred.models.scikit_learn.SklearnModel class method) (qsprpred.models.SklearnModel class method) lock_data_t (qsprpred.benchmarks.BenchmarkRunner attribute) (qsprpred.benchmarks.runner.BenchmarkRunner attribute) lock_report_t (qsprpred.benchmarks.BenchmarkRunner attribute) (qsprpred.benchmarks.runner.BenchmarkRunner attribute) LogFileConfig (class in qsprpred.logs.config) logLevel (qsprpred.benchmarks.BenchmarkRunner attribute) (qsprpred.benchmarks.runner.BenchmarkRunner attribute) longMessage (qsprpred.benchmarks.tests.BenchmarkingTest attribute) (qsprpred.benchmarks.tests.BenchMarkTestCase attribute) (qsprpred.data.chem.tests.TestClusters attribute) (qsprpred.data.chem.tests.TestScaffolds attribute) (qsprpred.data.chem.tests.TestStandardizers attribute) (qsprpred.data.descriptors.tests.TestDescriptorCalculation attribute) (qsprpred.data.descriptors.tests.TestDescriptorSets attribute) (qsprpred.data.processing.tests.TestApplicabilityDomain attribute) (qsprpred.data.processing.tests.TestDataFilters attribute) (qsprpred.data.processing.tests.TestDatasetPipeline attribute) (qsprpred.data.processing.tests.TestDummyStep attribute) (qsprpred.data.processing.tests.TestFeatureFilters attribute) (qsprpred.data.processing.tests.TestFeatureTransformers attribute) (qsprpred.data.processing.tests.TestImputers attribute) (qsprpred.data.processing.tests.TestMolProcessor attribute) (qsprpred.data.processing.tests.TestPipeline attribute) (qsprpred.data.processing.tests.TestShuffle attribute) (qsprpred.data.processing.tests.TestTargetTransformers attribute) (qsprpred.data.sampling.tests.TestDataSplitters attribute) (qsprpred.data.sampling.tests.TestFoldSplitters attribute) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest attribute) (qsprpred.data.storage.tests.TabularRepresentationStorageTest attribute) (qsprpred.data.storage.tests.TabularStorageTest attribute) (qsprpred.data.tables.tests.TestApply attribute) (qsprpred.data.tables.tests.TestDataSetPreProcessing attribute) (qsprpred.data.tables.tests.TestMolTable attribute) (qsprpred.data.tables.tests.TestQSPRTable attribute) (qsprpred.data.tables.tests.TestSearchFeatures attribute) (qsprpred.data.tables.tests.TestTargetImputation attribute) (qsprpred.data.tables.tests.TestTargetSpec attribute) (qsprpred.models.tests.SklearnBaseModelTestCase attribute) (qsprpred.models.tests.TestAttachedApplicabilityDomain attribute) (qsprpred.models.tests.TestEarlyStopping attribute) (qsprpred.models.tests.TestMetrics attribute) (qsprpred.models.tests.TestMonitors attribute) (qsprpred.models.tests.TestSklearnClassification attribute) (qsprpred.models.tests.TestSklearnClassificationMultiTask attribute) (qsprpred.models.tests.TestSklearnRegression attribute) (qsprpred.models.tests.TestSklearnRegressionMultiTask attribute) (qsprpred.models.tests.TestSklearnSerialization attribute) (qsprpred.plotting.tests.ConfusionMatrixPlotTest attribute) (qsprpred.plotting.tests.CorrPlotTest attribute) (qsprpred.plotting.tests.MetricsPlotTest attribute) (qsprpred.plotting.tests.PlottingTest attribute) (qsprpred.plotting.tests.ROCPlotTest attribute) (qsprpred.plotting.tests.WilliamsPlotTest attribute) (qsprpred.utils.testing.base.QSPRTestCase attribute) (qsprpred.utils.tests.TestMultiProcGenerators attribute) (qsprpred.utils.tests.TestThreadedGenerators attribute)

LowVarianceFilter (class in qsprpred.data.processing.feature_filters)

M

MaccsFP (class in qsprpred.data.descriptors.fingerprints) make() (qsprpred.extra.gpu.utils.parallel.TorchJITGenerator method) (qsprpred.plotting.base_plot.ModelPlot method) (qsprpred.plotting.classification.CalibrationPlot method) (qsprpred.plotting.classification.ClassifierPlot method) (qsprpred.plotting.classification.ConfusionMatrixPlot method) (qsprpred.plotting.classification.MetricsPlot method) (qsprpred.plotting.classification.PRCPlot method) (qsprpred.plotting.classification.ROCPlot method) (qsprpred.plotting.regression.CorrelationPlot method) (qsprpred.plotting.regression.RegressionPlot method) (qsprpred.plotting.regression.WilliamsPlot method) (qsprpred.utils.parallel.JITParallelGenerator method) (qsprpred.utils.parallel.MultiprocessingJITGenerator method) (qsprpred.utils.parallel.ParallelGenerator method) (qsprpred.utils.parallel.PebbleJITGenerator method) (qsprpred.utils.parallel.ThreadsJITGenerator method) makeCalibrationPlot() (qsprpred.plotting.classification.CalibrationPlot method) makeClassification() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.qspr.QSPRTable method) makePRC() (qsprpred.plotting.classification.PRCPlot method) makeRegression() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.qspr.QSPRTable method) makeReplica() (qsprpred.benchmarks.BenchmarkRunner method) (qsprpred.benchmarks.runner.BenchmarkRunner method) makeROC() (qsprpred.plotting.classification.ROCPlot method) ManualSplit (class in qsprpred.data.sampling.splits) MaskedMetric (class in qsprpred.models) (class in qsprpred.models.assessment.metrics.masked) match_mol_to_smarts() (in module qsprpred.data.chem.matching) maxDiff (qsprpred.benchmarks.tests.BenchmarkingTest attribute) (qsprpred.benchmarks.tests.BenchMarkTestCase attribute) (qsprpred.data.chem.tests.TestClusters attribute) (qsprpred.data.chem.tests.TestScaffolds attribute) (qsprpred.data.chem.tests.TestStandardizers attribute) (qsprpred.data.descriptors.tests.TestDescriptorCalculation attribute) (qsprpred.data.descriptors.tests.TestDescriptorSets attribute) (qsprpred.data.processing.tests.TestApplicabilityDomain attribute) (qsprpred.data.processing.tests.TestDataFilters attribute) (qsprpred.data.processing.tests.TestDatasetPipeline attribute) (qsprpred.data.processing.tests.TestDummyStep attribute) (qsprpred.data.processing.tests.TestFeatureFilters attribute) (qsprpred.data.processing.tests.TestFeatureTransformers attribute) (qsprpred.data.processing.tests.TestImputers attribute) (qsprpred.data.processing.tests.TestMolProcessor attribute) (qsprpred.data.processing.tests.TestPipeline attribute) (qsprpred.data.processing.tests.TestShuffle attribute) (qsprpred.data.processing.tests.TestTargetTransformers attribute) (qsprpred.data.sampling.tests.TestDataSplitters attribute) (qsprpred.data.sampling.tests.TestFoldSplitters attribute) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest attribute) (qsprpred.data.storage.tests.TabularRepresentationStorageTest attribute) (qsprpred.data.storage.tests.TabularStorageTest attribute) (qsprpred.data.tables.tests.TestApply attribute) (qsprpred.data.tables.tests.TestDataSetPreProcessing attribute) (qsprpred.data.tables.tests.TestMolTable attribute) (qsprpred.data.tables.tests.TestQSPRTable attribute) (qsprpred.data.tables.tests.TestSearchFeatures attribute) (qsprpred.data.tables.tests.TestTargetImputation attribute) (qsprpred.data.tables.tests.TestTargetSpec attribute) (qsprpred.models.tests.SklearnBaseModelTestCase attribute) (qsprpred.models.tests.TestAttachedApplicabilityDomain attribute) (qsprpred.models.tests.TestEarlyStopping attribute) (qsprpred.models.tests.TestMetrics attribute) (qsprpred.models.tests.TestMonitors attribute) (qsprpred.models.tests.TestSklearnClassification attribute) (qsprpred.models.tests.TestSklearnClassificationMultiTask attribute) (qsprpred.models.tests.TestSklearnRegression attribute) (qsprpred.models.tests.TestSklearnRegressionMultiTask attribute) (qsprpred.models.tests.TestSklearnSerialization attribute) (qsprpred.plotting.tests.ConfusionMatrixPlotTest attribute) (qsprpred.plotting.tests.CorrPlotTest attribute) (qsprpred.plotting.tests.MetricsPlotTest attribute) (qsprpred.plotting.tests.PlottingTest attribute) (qsprpred.plotting.tests.ROCPlotTest attribute) (qsprpred.plotting.tests.WilliamsPlotTest attribute) (qsprpred.utils.testing.base.QSPRTestCase attribute) (qsprpred.utils.tests.TestMultiProcGenerators attribute) (qsprpred.utils.tests.TestThreadedGenerators attribute) MedianDistributionAlgorithm (class in qsprpred.extra.models.random) metaFile (qsprpred.data.MoleculeTable property) (qsprpred.data.QSPRTable property) (qsprpred.data.storage.interfaces.chem_store.ChemStore property) (qsprpred.data.storage.interfaces.data_store.DataStorage property) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage property) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore property) (qsprpred.data.storage.tabular.simple.PandasChemStore property) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore property) (qsprpred.data.tables.descriptor.DescriptorTable property) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet property) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet property) (qsprpred.data.tables.mol.MoleculeTable property) (qsprpred.data.tables.pnds.PandasDataTable property) (qsprpred.data.tables.qspr.QSPRTable property) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage property) (qsprpred.extra.gpu.models.base.QSPRModelGPU property) (qsprpred.extra.models.random.RandomModel property) (qsprpred.models.model.QSPRModel property) (qsprpred.models.QSPRModel property) (qsprpred.models.scikit_learn.SklearnModel property) (qsprpred.models.SklearnModel property) Metric (class in qsprpred.models.assessment.metrics.base) MetricsPlot (class in qsprpred.plotting.classification) MetricsPlotTest (class in qsprpred.plotting.tests) MLChemAD (class in qsprpred.data.processing.applicability_domain) ModelAssessor (class in qsprpred.models) (class in qsprpred.models.assessment.methods) ModelCheckMixIn (class in qsprpred.utils.testing.check_mixins) ModelDataSetsPathMixIn (class in qsprpred.utils.testing.path_mixins) ModelPlot (class in qsprpred.plotting.base_plot) models (qsprpred.benchmarks.BenchmarkSettings attribute) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings attribute) ModelTasks (class in qsprpred) (class in qsprpred.tasks) module qsprpred qsprpred.benchmarks qsprpred.benchmarks.replica qsprpred.benchmarks.runner qsprpred.benchmarks.settings qsprpred.benchmarks.settings.benchmark qsprpred.benchmarks.tests qsprpred.data qsprpred.data.chem qsprpred.data.chem.clustering qsprpred.data.chem.identifiers qsprpred.data.chem.matching qsprpred.data.chem.scaffolds qsprpred.data.chem.standardizers qsprpred.data.chem.standardizers.base qsprpred.data.chem.standardizers.check_smiles qsprpred.data.chem.standardizers.chembl qsprpred.data.chem.standardizers.naive qsprpred.data.chem.standardizers.papyrus qsprpred.data.chem.tests qsprpred.data.descriptors qsprpred.data.descriptors.fingerprints qsprpred.data.descriptors.sets qsprpred.data.descriptors.tests qsprpred.data.processing qsprpred.data.processing.applicability_domain qsprpred.data.processing.data_filters qsprpred.data.processing.feature_filters qsprpred.data.processing.feature_transformers qsprpred.data.processing.imputers qsprpred.data.processing.mol_processor qsprpred.data.processing.pipeline qsprpred.data.processing.step qsprpred.data.processing.target_transformers qsprpred.data.processing.tests qsprpred.data.sampling qsprpred.data.sampling.splits qsprpred.data.sampling.tests qsprpred.data.sources qsprpred.data.sources.data_source qsprpred.data.sources.papyrus qsprpred.data.sources.papyrus.papyrus_class qsprpred.data.sources.papyrus.papyrus_filter qsprpred.data.sources.papyrus.tests qsprpred.data.storage qsprpred.data.storage.interfaces qsprpred.data.storage.interfaces.chem_store qsprpred.data.storage.interfaces.chunk_iterable qsprpred.data.storage.interfaces.data_store qsprpred.data.storage.interfaces.descriptor_provider qsprpred.data.storage.interfaces.mol_processable qsprpred.data.storage.interfaces.property_storage qsprpred.data.storage.interfaces.searchable qsprpred.data.storage.interfaces.stored_mol qsprpred.data.storage.tabular qsprpred.data.storage.tabular.hierarchical qsprpred.data.storage.tabular.simple qsprpred.data.storage.tabular.stored_mol qsprpred.data.storage.tests qsprpred.data.tables qsprpred.data.tables.descriptor qsprpred.data.tables.interfaces qsprpred.data.tables.interfaces.data_set_dependent qsprpred.data.tables.interfaces.molecule_data_set qsprpred.data.tables.interfaces.qspr_data_set qsprpred.data.tables.mol qsprpred.data.tables.pnds qsprpred.data.tables.qspr qsprpred.data.tables.tests qsprpred.extra qsprpred.extra.data qsprpred.extra.data.descriptors qsprpred.extra.data.sampling qsprpred.extra.data.storage qsprpred.extra.data.storage.protein qsprpred.extra.data.storage.protein.interfaces qsprpred.extra.data.storage.protein.interfaces.protein_storage qsprpred.extra.data.storage.protein.interfaces.storedprotein qsprpred.extra.data.storage.protein.tabular_pcm qsprpred.extra.data.tables qsprpred.extra.data.utils qsprpred.extra.data.utils.testing qsprpred.extra.gpu qsprpred.extra.gpu.models qsprpred.extra.gpu.models.base qsprpred.extra.gpu.utils qsprpred.extra.gpu.utils.parallel qsprpred.extra.models qsprpred.extra.models.random qsprpred.extra.utils qsprpred.logs qsprpred.logs.config qsprpred.logs.utils qsprpred.models qsprpred.models.assessment qsprpred.models.assessment.classification qsprpred.models.assessment.methods qsprpred.models.assessment.metrics qsprpred.models.assessment.metrics.base qsprpred.models.assessment.metrics.classification qsprpred.models.assessment.metrics.masked qsprpred.models.assessment.metrics.regression qsprpred.models.assessment.metrics.scikit_learn qsprpred.models.assessment.regression qsprpred.models.early_stopping qsprpred.models.hyperparam_optimization qsprpred.models.model qsprpred.models.monitors qsprpred.models.scikit_learn qsprpred.models.tests qsprpred.plotting qsprpred.plotting.base_plot qsprpred.plotting.classification qsprpred.plotting.grid_visualizers qsprpred.plotting.regression qsprpred.plotting.tests qsprpred.predict_CLI qsprpred.tasks qsprpred.utils qsprpred.utils.inspect qsprpred.utils.interfaces qsprpred.utils.interfaces.randomized qsprpred.utils.interfaces.summarizable qsprpred.utils.parallel qsprpred.utils.serialization qsprpred.utils.stopwatch qsprpred.utils.stringops qsprpred.utils.testing qsprpred.utils.testing.base qsprpred.utils.testing.check_mixins qsprpred.utils.testing.path_mixins qsprpred.utils.tests

MoleculeClusters (class in qsprpred.data.chem.clustering) MoleculeDataSet (class in qsprpred.data.tables.interfaces.molecule_data_set) MoleculeTable (class in qsprpred.data) (class in qsprpred.data.tables.mol) MolProcessable (class in qsprpred.data.storage.interfaces.mol_processable) MolProcessor (class in qsprpred.data.processing.mol_processor) MolProcessorWithID (class in qsprpred.data.processing.mol_processor) MonitorsCheckMixIn (class in qsprpred.utils.testing.check_mixins) MorganFP (class in qsprpred.data.descriptors.fingerprints) MULTICLASS (qsprpred.ModelTasks attribute) (qsprpred.TargetTasks attribute) (qsprpred.tasks.ModelTasks attribute) (qsprpred.tasks.TargetTasks attribute) MultiprocessingJITGenerator (class in qsprpred.utils.parallel) MULTITASK_MIXED (qsprpred.ModelTasks attribute) (qsprpred.tasks.ModelTasks attribute) MULTITASK_MULTICLASS (qsprpred.ModelTasks attribute) (qsprpred.tasks.ModelTasks attribute) MULTITASK_REGRESSION (qsprpred.ModelTasks attribute) (qsprpred.tasks.ModelTasks attribute) MULTITASK_SINGLECLASS (qsprpred.ModelTasks attribute) (qsprpred.tasks.ModelTasks attribute)

N

n_replicas (qsprpred.benchmarks.BenchmarkSettings attribute) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings attribute) NaiveStandardizer (class in qsprpred.data.chem.standardizers.naive) name (qsprpred.benchmarks.BenchmarkSettings attribute) (qsprpred.benchmarks.runner.ExcThread property) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings attribute) (qsprpred.data.MoleculeTable property) (qsprpred.data.QSPRTable property) (qsprpred.data.storage.interfaces.chem_store.ChemStore property) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage property) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore property) (qsprpred.data.storage.tabular.simple.PandasChemStore property) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore property) (qsprpred.data.tables.descriptor.DescriptorTable property) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet property) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet property) (qsprpred.data.tables.mol.MoleculeTable property) (qsprpred.data.tables.pnds.PandasDataTable property) (qsprpred.data.tables.qspr.QSPRTable property) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage property) NaNFilter (class in qsprpred.data.processing.data_filters) native_id (qsprpred.benchmarks.runner.ExcThread property) nClasses (qsprpred.TargetSpec property) (qsprpred.tasks.TargetSpec property)

NegativePredictivity (class in qsprpred.models.assessment.metrics.classification) nJobs (qsprpred.data.MoleculeTable property) (qsprpred.data.QSPRTable property) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore property) (qsprpred.data.storage.tabular.simple.PandasChemStore property) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore property) (qsprpred.data.tables.descriptor.DescriptorTable property) (qsprpred.data.tables.mol.MoleculeTable property) (qsprpred.data.tables.pnds.PandasDataTable property) (qsprpred.data.tables.qspr.QSPRTable property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage property) (qsprpred.utils.parallel.Parallelizable property) nLibs (qsprpred.data.storage.tabular.simple.PandasChemStore property) nMols (qsprpred.data.storage.interfaces.chem_store.ChemStore property) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore property) (qsprpred.data.storage.tabular.simple.PandasChemStore property) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore property) NOT_RECORDING (qsprpred.models.early_stopping.EarlyStoppingMode attribute) (qsprpred.models.EarlyStoppingMode attribute) nRuns (qsprpred.benchmarks.BenchmarkRunner property) (qsprpred.benchmarks.runner.BenchmarkRunner property) nTargetProperties (qsprpred.data.QSPRTable property) (qsprpred.data.tables.qspr.QSPRTable property) NullMonitor (class in qsprpred.models.monitors)

O

objective() (qsprpred.models.hyperparam_optimization.OptunaOptimization method) (qsprpred.models.OptunaOptimization method) onAssessmentEnd() (qsprpred.models.AssessorMonitor method) (qsprpred.models.BaseMonitor method) (qsprpred.models.FileMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.AssessorMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.WandBMonitor method) onAssessmentStart() (qsprpred.models.AssessorMonitor method) (qsprpred.models.BaseMonitor method) (qsprpred.models.FileMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.AssessorMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.WandBMonitor method) onBatchEnd() (qsprpred.models.AssessorMonitor method) (qsprpred.models.BaseMonitor method) (qsprpred.models.FileMonitor method) (qsprpred.models.FitMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.AssessorMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.FitMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.WandBMonitor method) onBatchStart() (qsprpred.models.AssessorMonitor method) (qsprpred.models.BaseMonitor method) (qsprpred.models.FileMonitor method) (qsprpred.models.FitMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.AssessorMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.FitMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.WandBMonitor method) onEpochEnd() (qsprpred.models.AssessorMonitor method) (qsprpred.models.BaseMonitor method) (qsprpred.models.FileMonitor method) (qsprpred.models.FitMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.AssessorMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.FitMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.WandBMonitor method) onEpochStart() (qsprpred.models.AssessorMonitor method) (qsprpred.models.BaseMonitor method) (qsprpred.models.FileMonitor method) (qsprpred.models.FitMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.AssessorMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.FitMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.WandBMonitor method) onFitEnd() (qsprpred.models.AssessorMonitor method) (qsprpred.models.BaseMonitor method) (qsprpred.models.FileMonitor method) (qsprpred.models.FitMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.AssessorMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.FitMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.WandBMonitor method) onFitStart() (qsprpred.models.AssessorMonitor method) (qsprpred.models.BaseMonitor method) (qsprpred.models.FileMonitor method) (qsprpred.models.FitMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.AssessorMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.FitMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.WandBMonitor method)

onFoldEnd() (qsprpred.models.AssessorMonitor method) (qsprpred.models.BaseMonitor method) (qsprpred.models.FileMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.AssessorMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.WandBMonitor method) onFoldStart() (qsprpred.models.AssessorMonitor method) (qsprpred.models.BaseMonitor method) (qsprpred.models.FileMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.AssessorMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.WandBMonitor method) onIterationEnd() (qsprpred.models.BaseMonitor method) (qsprpred.models.FileMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.WandBMonitor method) onIterationStart() (qsprpred.models.BaseMonitor method) (qsprpred.models.FileMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.WandBMonitor method) onOptimizationEnd() (qsprpred.models.BaseMonitor method) (qsprpred.models.FileMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.WandBMonitor method) onOptimizationStart() (qsprpred.models.BaseMonitor method) (qsprpred.models.FileMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.WandBMonitor method) OPTIMAL (qsprpred.models.early_stopping.EarlyStoppingMode attribute) (qsprpred.models.EarlyStoppingMode attribute) optimalEpochs (qsprpred.extra.gpu.models.base.QSPRModelGPU property) (qsprpred.extra.models.random.RandomModel property) (qsprpred.models.early_stopping.EarlyStopping property) (qsprpred.models.model.QSPRModel property) (qsprpred.models.QSPRModel property) (qsprpred.models.scikit_learn.SklearnModel property) (qsprpred.models.SklearnModel property) optimize() (qsprpred.models.GridSearchOptimization method) (qsprpred.models.hyperparam_optimization.GridSearchOptimization method) (qsprpred.models.hyperparam_optimization.HyperparameterOptimization method) (qsprpred.models.hyperparam_optimization.OptunaOptimization method) (qsprpred.models.HyperparameterOptimization method) (qsprpred.models.OptunaOptimization method) optimizers (qsprpred.benchmarks.BenchmarkSettings attribute) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings attribute) OptunaOptimization (class in qsprpred.models) (class in qsprpred.models.hyperparam_optimization) orderSteps() (qsprpred.data.DatasetPipeline method) (qsprpred.data.processing.pipeline.DatasetPipeline method) (qsprpred.data.processing.pipeline.Pipeline method) origin (qsprpred.data.storage.interfaces.stored_mol.StoredMol property) (qsprpred.data.storage.tabular.hierarchical.RepresentationMol property) (qsprpred.data.storage.tabular.stored_mol.TabularMol property) originalSmilesProp (qsprpred.data.storage.tabular.simple.PandasChemStore property) outDir (qsprpred.extra.gpu.models.base.QSPRModelGPU property) (qsprpred.extra.models.random.RandomModel property) (qsprpred.models.model.QSPRModel property) (qsprpred.models.QSPRModel property) (qsprpred.models.scikit_learn.SklearnModel property) (qsprpred.models.SklearnModel property) OutlierFilter (class in qsprpred.data.processing.data_filters) outPrefix (qsprpred.extra.gpu.models.base.QSPRModelGPU property) (qsprpred.extra.models.random.RandomModel property) (qsprpred.models.model.QSPRModel property) (qsprpred.models.QSPRModel property) (qsprpred.models.scikit_learn.SklearnModel property) (qsprpred.models.SklearnModel property)

P

PandasChemStore (class in qsprpred.data.storage.tabular.simple) PandasDataTable (class in qsprpred.data.tables.pnds) PandasRepresentationStore (class in qsprpred.data.storage.tabular.hierarchical) Papyrus (class in qsprpred.data.sources.papyrus.papyrus_class) papyrus_filter() (in module qsprpred.data.sources.papyrus.papyrus_filter) PapyrusSourceTest (class in qsprpred.data.sources.papyrus.tests) PapyrusStandardizer (class in qsprpred.data.chem.standardizers.papyrus) ParallelGenerator (class in qsprpred.utils.parallel) Parallelizable (class in qsprpred.utils.parallel) ParallelizedChemStore (class in qsprpred.data.storage.tabular.simple) parent (qsprpred.data.storage.interfaces.stored_mol.StoredMol property) (qsprpred.data.storage.tabular.hierarchical.RepresentationMol property) (qsprpred.data.storage.tabular.stored_mol.TabularMol property) (qsprpred.extra.data.storage.protein.interfaces.storedprotein.StoredProtein property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProtein property) parsePropsAndMols() (qsprpred.data.descriptors.fingerprints.AtomPairFP method) (qsprpred.data.descriptors.fingerprints.AvalonFP method) (qsprpred.data.descriptors.fingerprints.Fingerprint method) (qsprpred.data.descriptors.fingerprints.LayeredFP method) (qsprpred.data.descriptors.fingerprints.MaccsFP method) (qsprpred.data.descriptors.fingerprints.MorganFP method) (qsprpred.data.descriptors.fingerprints.PatternFP method) (qsprpred.data.descriptors.fingerprints.RDKitFP method) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP method) (qsprpred.data.descriptors.fingerprints.TopologicalFP method) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet method) (qsprpred.data.descriptors.sets.DescriptorSet method) (qsprpred.data.descriptors.sets.DrugExPhyschem method) (qsprpred.data.descriptors.sets.PredictorDesc method) (qsprpred.data.descriptors.sets.RandomDescs method) (qsprpred.data.descriptors.sets.RDKitDescs method) (qsprpred.data.descriptors.sets.SmilesDesc method) (qsprpred.data.descriptors.sets.TanimotoDistances method) PathMixIn (class in qsprpred.utils.testing.path_mixins) PatternFP (class in qsprpred.data.descriptors.fingerprints) Pearson (class in qsprpred.models.assessment.metrics.regression) PebbleJITGenerator (class in qsprpred.utils.parallel) PercentageWithinFoldError (class in qsprpred.models.assessment.metrics.regression) Pipeline (class in qsprpred.data.processing.pipeline) pipelines (qsprpred.benchmarks.BenchmarkSettings attribute) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings attribute) PlottingTest (class in qsprpred.plotting.tests) PositivePredictivity (class in qsprpred.models.assessment.metrics.classification) PRCPlot (class in qsprpred.plotting.classification) predict() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) predictDataset() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) predictionsToDataFrame() (qsprpred.models.assessment.methods.Assessor method) (qsprpred.models.assessment.methods.ModelAssessor method) (qsprpred.models.Assessor method) (qsprpred.models.ModelAssessor method) predictMols() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) PredictorDesc (class in qsprpred.data.descriptors.sets) predictorTest() (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.utils.testing.check_mixins.ModelCheckMixIn method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method)

predictProba() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) prepareAssessment() (qsprpred.plotting.classification.CalibrationPlot method) (qsprpred.plotting.classification.ClassifierPlot method) (qsprpred.plotting.classification.ConfusionMatrixPlot method) (qsprpred.plotting.classification.MetricsPlot method) (qsprpred.plotting.classification.PRCPlot method) (qsprpred.plotting.classification.ROCPlot method) (qsprpred.plotting.regression.CorrelationPlot method) (qsprpred.plotting.regression.RegressionPlot method) (qsprpred.plotting.regression.WilliamsPlot method) prepareClassificationResults() (qsprpred.plotting.classification.CalibrationPlot method) (qsprpred.plotting.classification.ClassifierPlot method) (qsprpred.plotting.classification.ConfusionMatrixPlot method) (qsprpred.plotting.classification.MetricsPlot method) (qsprpred.plotting.classification.PRCPlot method) (qsprpred.plotting.classification.ROCPlot method) prepareRegressionResults() (qsprpred.plotting.regression.CorrelationPlot method) (qsprpred.plotting.regression.RegressionPlot method) (qsprpred.plotting.regression.WilliamsPlot method) prepMols() (qsprpred.data.descriptors.fingerprints.AtomPairFP method) (qsprpred.data.descriptors.fingerprints.AvalonFP method) (qsprpred.data.descriptors.fingerprints.Fingerprint method) (qsprpred.data.descriptors.fingerprints.LayeredFP method) (qsprpred.data.descriptors.fingerprints.MaccsFP method) (qsprpred.data.descriptors.fingerprints.MorganFP method) (qsprpred.data.descriptors.fingerprints.PatternFP method) (qsprpred.data.descriptors.fingerprints.RDKitFP method) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP method) (qsprpred.data.descriptors.fingerprints.TopologicalFP method) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet method) (qsprpred.data.descriptors.sets.DescriptorSet method) (qsprpred.data.descriptors.sets.DrugExPhyschem method) (qsprpred.data.descriptors.sets.PredictorDesc method) (qsprpred.data.descriptors.sets.RandomDescs method) (qsprpred.data.descriptors.sets.RDKitDescs method) (qsprpred.data.descriptors.sets.SmilesDesc method) (qsprpred.data.descriptors.sets.TanimotoDistances method) Prevalence (class in qsprpred.models.assessment.metrics.classification) processMols() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.mol_processable.MolProcessable method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) processReplicas() (qsprpred.benchmarks.BenchmarkRunner method) (qsprpred.benchmarks.runner.BenchmarkRunner method) PropertyStorage (class in qsprpred.data.storage.interfaces.property_storage) props (qsprpred.data.storage.interfaces.stored_mol.StoredMol property) (qsprpred.data.storage.tabular.hierarchical.RepresentationMol property) (qsprpred.data.storage.tabular.stored_mol.TabularMol property) (qsprpred.extra.data.storage.protein.interfaces.storedprotein.StoredProtein property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProtein property) PropSearchable (class in qsprpred.data.storage.interfaces.searchable) proteins (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage property) ProteinStorage (class in qsprpred.extra.data.storage.protein.interfaces.protein_storage)

Q

QSPR_predict() (in module qsprpred.predict_CLI) QSPRArgParser() (in module qsprpred.predict_CLI) QSPRDataSet (class in qsprpred.data.tables.interfaces.qspr_data_set) QSPRModel (class in qsprpred.models) (class in qsprpred.models.model) QSPRModelGPU (class in qsprpred.extra.gpu.models.base) qsprpred module qsprpred.benchmarks module qsprpred.benchmarks.replica module qsprpred.benchmarks.runner module qsprpred.benchmarks.settings module qsprpred.benchmarks.settings.benchmark module qsprpred.benchmarks.tests module qsprpred.data module qsprpred.data.chem module qsprpred.data.chem.clustering module qsprpred.data.chem.identifiers module qsprpred.data.chem.matching module qsprpred.data.chem.scaffolds module qsprpred.data.chem.standardizers module qsprpred.data.chem.standardizers.base module qsprpred.data.chem.standardizers.check_smiles module qsprpred.data.chem.standardizers.chembl module qsprpred.data.chem.standardizers.naive module qsprpred.data.chem.standardizers.papyrus module qsprpred.data.chem.tests module qsprpred.data.descriptors module qsprpred.data.descriptors.fingerprints module qsprpred.data.descriptors.sets module qsprpred.data.descriptors.tests module qsprpred.data.processing module qsprpred.data.processing.applicability_domain module qsprpred.data.processing.data_filters module qsprpred.data.processing.feature_filters module qsprpred.data.processing.feature_transformers module qsprpred.data.processing.imputers module qsprpred.data.processing.mol_processor module qsprpred.data.processing.pipeline module qsprpred.data.processing.step module qsprpred.data.processing.target_transformers module qsprpred.data.processing.tests module qsprpred.data.sampling module qsprpred.data.sampling.splits module qsprpred.data.sampling.tests module qsprpred.data.sources module qsprpred.data.sources.data_source module qsprpred.data.sources.papyrus module qsprpred.data.sources.papyrus.papyrus_class module qsprpred.data.sources.papyrus.papyrus_filter module qsprpred.data.sources.papyrus.tests module qsprpred.data.storage module qsprpred.data.storage.interfaces module qsprpred.data.storage.interfaces.chem_store module qsprpred.data.storage.interfaces.chunk_iterable module qsprpred.data.storage.interfaces.data_store module qsprpred.data.storage.interfaces.descriptor_provider module qsprpred.data.storage.interfaces.mol_processable module qsprpred.data.storage.interfaces.property_storage module qsprpred.data.storage.interfaces.searchable module qsprpred.data.storage.interfaces.stored_mol module qsprpred.data.storage.tabular module qsprpred.data.storage.tabular.hierarchical module qsprpred.data.storage.tabular.simple module qsprpred.data.storage.tabular.stored_mol module qsprpred.data.storage.tests module qsprpred.data.tables module qsprpred.data.tables.descriptor module qsprpred.data.tables.interfaces module qsprpred.data.tables.interfaces.data_set_dependent module qsprpred.data.tables.interfaces.molecule_data_set module qsprpred.data.tables.interfaces.qspr_data_set module

qsprpred.data.tables.mol module qsprpred.data.tables.pnds module qsprpred.data.tables.qspr module qsprpred.data.tables.tests module qsprpred.extra module qsprpred.extra.data module qsprpred.extra.data.descriptors module qsprpred.extra.data.sampling module qsprpred.extra.data.storage module qsprpred.extra.data.storage.protein module qsprpred.extra.data.storage.protein.interfaces module qsprpred.extra.data.storage.protein.interfaces.protein_storage module qsprpred.extra.data.storage.protein.interfaces.storedprotein module qsprpred.extra.data.storage.protein.tabular_pcm module qsprpred.extra.data.tables module qsprpred.extra.data.utils module qsprpred.extra.data.utils.testing module qsprpred.extra.gpu module qsprpred.extra.gpu.models module qsprpred.extra.gpu.models.base module qsprpred.extra.gpu.utils module qsprpred.extra.gpu.utils.parallel module qsprpred.extra.models module qsprpred.extra.models.random module qsprpred.extra.utils module qsprpred.logs module qsprpred.logs.config module qsprpred.logs.utils module qsprpred.models module qsprpred.models.assessment module qsprpred.models.assessment.classification module qsprpred.models.assessment.methods module qsprpred.models.assessment.metrics module qsprpred.models.assessment.metrics.base module qsprpred.models.assessment.metrics.classification module qsprpred.models.assessment.metrics.masked module qsprpred.models.assessment.metrics.regression module qsprpred.models.assessment.metrics.scikit_learn module qsprpred.models.assessment.regression module qsprpred.models.early_stopping module qsprpred.models.hyperparam_optimization module qsprpred.models.model module qsprpred.models.monitors module qsprpred.models.scikit_learn module qsprpred.models.tests module qsprpred.plotting module qsprpred.plotting.base_plot module qsprpred.plotting.classification module qsprpred.plotting.grid_visualizers module qsprpred.plotting.regression module qsprpred.plotting.tests module qsprpred.predict_CLI module qsprpred.tasks module qsprpred.utils module qsprpred.utils.inspect module qsprpred.utils.interfaces module qsprpred.utils.interfaces.randomized module qsprpred.utils.interfaces.summarizable module qsprpred.utils.parallel module qsprpred.utils.serialization module qsprpred.utils.stopwatch module qsprpred.utils.stringops module qsprpred.utils.testing module qsprpred.utils.testing.base module qsprpred.utils.testing.check_mixins module qsprpred.utils.testing.path_mixins module qsprpred.utils.tests module QSPRTable (class in qsprpred.data) (class in qsprpred.data.tables.qspr) QSPRTestCase (class in qsprpred.utils.testing.base)

R

R20 (class in qsprpred.models.assessment.metrics.regression) random_seed (qsprpred.benchmarks.BenchmarkSettings attribute) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings attribute) RandomClusters (class in qsprpred.data.chem.clustering) RandomDescs (class in qsprpred.data.descriptors.sets) RandomDistributionAlgorithm (class in qsprpred.extra.models.random) Randomized (class in qsprpred.utils.interfaces.randomized) RandomModel (class in qsprpred.extra.models.random) RandomSplit (class in qsprpred.data) (class in qsprpred.data.sampling.splits) randomState (qsprpred.data.BootstrapSplit property) (qsprpred.data.ClusterSplit property) (qsprpred.data.DatasetPipeline property) (qsprpred.data.descriptors.sets.RandomDescs property) (qsprpred.data.GBMTRandomSplit property) (qsprpred.data.MoleculeTable property) (qsprpred.data.processing.feature_filters.BorutaFilter property) (qsprpred.data.processing.pipeline.DatasetPipeline property) (qsprpred.data.processing.pipeline.Pipeline property) (qsprpred.data.processing.step.Shuffle property) (qsprpred.data.QSPRTable property) (qsprpred.data.RandomSplit property) (qsprpred.data.sampling.splits.BootstrapSplit property) (qsprpred.data.sampling.splits.ClusterSplit property) (qsprpred.data.sampling.splits.GBMTRandomSplit property) (qsprpred.data.sampling.splits.RandomSplit property) (qsprpred.data.tables.descriptor.DescriptorTable property) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet property) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet property) (qsprpred.data.tables.mol.MoleculeTable property) (qsprpred.data.tables.pnds.PandasDataTable property) (qsprpred.data.tables.qspr.QSPRTable property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage property) (qsprpred.utils.interfaces.randomized.Randomized property) RatioDistributionAlgorithm (class in qsprpred.extra.models.random) RDKitDescs (class in qsprpred.data.descriptors.sets) RDKitFP (class in qsprpred.data.descriptors.fingerprints) RDKitMACCSFP (class in qsprpred.data.descriptors.fingerprints) recalculateWithMultiIndex() (qsprpred.data.processing.tests.TestFeatureFilters method) recordEpochs() (qsprpred.models.early_stopping.EarlyStopping method) RECORDING (qsprpred.models.early_stopping.EarlyStoppingMode attribute) (qsprpred.models.EarlyStoppingMode attribute) REGRESSION (qsprpred.ModelTasks attribute) (qsprpred.TargetTasks attribute) (qsprpred.tasks.ModelTasks attribute) (qsprpred.tasks.TargetTasks attribute) RegressionPlot (class in qsprpred.plotting.regression) regularFunc() (qsprpred.data.tables.tests.TestApply static method) reload() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.data_store.DataStorage method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) removeMol() (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) removeProperty() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) removeRepresentations() (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) removeSkip() (qsprpred.data.DatasetPipeline method) (qsprpred.data.processing.pipeline.DatasetPipeline method) (qsprpred.data.processing.pipeline.Pipeline method) removeStep() (qsprpred.data.DatasetPipeline method) (qsprpred.data.processing.pipeline.DatasetPipeline method) (qsprpred.data.processing.pipeline.Pipeline method) RepeatsFilter (class in qsprpred.data.processing.data_filters) Replica (class in qsprpred.benchmarks) (class in qsprpred.benchmarks.replica) replicaToReport() (qsprpred.benchmarks.BenchmarkRunner class method) (qsprpred.benchmarks.runner.BenchmarkRunner class method) RepresentationMol (class in qsprpred.data.storage.tabular.hierarchical) representations (qsprpred.data.storage.interfaces.stored_mol.StoredMol property) (qsprpred.data.storage.tabular.hierarchical.RepresentationMol property) (qsprpred.data.storage.tabular.stored_mol.TabularMol property) (qsprpred.extra.data.storage.protein.interfaces.storedprotein.StoredProtein property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProtein property) requiredProps (qsprpred.data.chem.clustering.FPSimilarityClusters property) (qsprpred.data.chem.clustering.FPSimilarityLeaderPickerClusters property) (qsprpred.data.chem.clustering.FPSimilarityMaxMinClusters property) (qsprpred.data.chem.clustering.MoleculeClusters property) (qsprpred.data.chem.clustering.RandomClusters property) (qsprpred.data.chem.clustering.ScaffoldClusters property) (qsprpred.data.chem.matching.SMARTSMatchProcessor property) (qsprpred.data.chem.scaffolds.BemisMurcko property) (qsprpred.data.chem.scaffolds.BemisMurckoRDKit property) (qsprpred.data.chem.scaffolds.Scaffold property) (qsprpred.data.chem.standardizers.check_smiles.CheckSmilesValid property) (qsprpred.data.descriptors.fingerprints.AtomPairFP property) (qsprpred.data.descriptors.fingerprints.AvalonFP property) (qsprpred.data.descriptors.fingerprints.Fingerprint property) (qsprpred.data.descriptors.fingerprints.LayeredFP property) (qsprpred.data.descriptors.fingerprints.MaccsFP property) (qsprpred.data.descriptors.fingerprints.MorganFP property) (qsprpred.data.descriptors.fingerprints.PatternFP property) (qsprpred.data.descriptors.fingerprints.RDKitFP property) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP property) (qsprpred.data.descriptors.fingerprints.TopologicalFP property) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet property) (qsprpred.data.descriptors.sets.DescriptorSet property) (qsprpred.data.descriptors.sets.DrugExPhyschem property) (qsprpred.data.descriptors.sets.PredictorDesc property) (qsprpred.data.descriptors.sets.RandomDescs property) (qsprpred.data.descriptors.sets.RDKitDescs property) (qsprpred.data.descriptors.sets.SmilesDesc property) (qsprpred.data.descriptors.sets.TanimotoDistances property) (qsprpred.data.processing.mol_processor.MolProcessor property) (qsprpred.data.processing.mol_processor.MolProcessorWithID property) (qsprpred.data.processing.tests.TestMolProcessor.TestingProcessor property)

requiresGpu (qsprpred.benchmarks.Replica property) (qsprpred.benchmarks.replica.Replica property) reset() (qsprpred.utils.stopwatch.StopWatch method) restoreDescriptors() (qsprpred.data.tables.descriptor.DescriptorTable method) restoreDescriptorSets() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) restoreTargetProperty() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.qspr.QSPRTable method) RobustInitialEnhancement (class in qsprpred.models.assessment.metrics.classification) ROCPlot (class in qsprpred.plotting.classification) ROCPlotTest (class in qsprpred.plotting.tests) RPrime20 (class in qsprpred.models.assessment.metrics.regression) run() (qsprpred.benchmarks.BenchmarkRunner method) (qsprpred.benchmarks.runner.BenchmarkRunner method) (qsprpred.benchmarks.runner.ExcThread method) (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) runAssessment() (qsprpred.benchmarks.Replica method) (qsprpred.benchmarks.replica.Replica method) runMonitorTest() (qsprpred.models.tests.TestMonitors method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) runReplica() (qsprpred.benchmarks.BenchmarkRunner class method) (qsprpred.benchmarks.runner.BenchmarkRunner class method)

S

sample() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) sample_data() (qsprpred.models.tests.TestMetrics method) save() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.data_store.DataStorage method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) saveEstimator() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) saveResults() (qsprpred.models.GridSearchOptimization method) (qsprpred.models.hyperparam_optimization.GridSearchOptimization method) (qsprpred.models.hyperparam_optimization.HyperparameterOptimization method) (qsprpred.models.hyperparam_optimization.OptunaOptimization method) (qsprpred.models.HyperparameterOptimization method) (qsprpred.models.OptunaOptimization method) Scaffold (class in qsprpred.data.chem.scaffolds) ScaffoldClusters (class in qsprpred.data.chem.clustering) ScaffoldSplit (class in qsprpred.data) (class in qsprpred.data.sampling.splits) ScipyDistributionAlgorithm (class in qsprpred.extra.models.random) sdf() (qsprpred.data.storage.tabular.hierarchical.RepresentationMol method) searchOnProperty() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.interfaces.searchable.PropSearchable method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) searchWithSMARTS() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.storage.interfaces.searchable.SMARTSSearchable method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.qspr.QSPRTable method) selectFromList() (qsprpred.TargetSpec static method) (qsprpred.tasks.TargetSpec static method) Sensitivity (class in qsprpred.models.assessment.metrics.classification) sequence (qsprpred.extra.data.storage.protein.interfaces.storedprotein.StoredProtein property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProtein property) sequenceProp (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage property) setDaemon() (qsprpred.benchmarks.runner.ExcThread method) setDataSet() (qsprpred.data.BootstrapSplit method) (qsprpred.data.ClusterSplit method) (qsprpred.data.GBMTRandomSplit method) (qsprpred.data.processing.data_filters.CategoryFilter method) (qsprpred.data.processing.data_filters.DataFilter method) (qsprpred.data.processing.data_filters.NaNFilter method) (qsprpred.data.processing.data_filters.OutlierFilter method) (qsprpred.data.processing.data_filters.RepeatsFilter method) (qsprpred.data.sampling.splits.BootstrapSplit method) (qsprpred.data.sampling.splits.ClusterSplit method) (qsprpred.data.sampling.splits.GBMTDataSplit method) (qsprpred.data.sampling.splits.GBMTRandomSplit method) (qsprpred.data.sampling.splits.ManualSplit method) (qsprpred.data.sampling.splits.ScaffoldSplit method) (qsprpred.data.sampling.splits.TemporalSplit method) (qsprpred.data.ScaffoldSplit method) (qsprpred.data.tables.interfaces.data_set_dependent.DataSetDependent method) (qsprpred.data.TemporalSplit method) setGPUs() (qsprpred.benchmarks.Replica method) (qsprpred.benchmarks.replica.Replica method) (qsprpred.extra.gpu.models.base.QSPRModelGPU method) setIndex() (qsprpred.data.descriptors.sets.DataFrameDescriptorSet static method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) setLogger() (in module qsprpred.logs) setName() (qsprpred.benchmarks.runner.ExcThread method) setParams() (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) setTargetProperties() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.qspr.QSPRTable method) setTh() (qsprpred.TargetSpec method) (qsprpred.tasks.TargetSpec method) settings (qsprpred.data.chem.standardizers.base.ChemStandardizer property) (qsprpred.data.chem.standardizers.check_smiles.ValidationStandardizer property) (qsprpred.data.chem.standardizers.chembl.ChemblStandardizer property) (qsprpred.data.chem.standardizers.ChemStandardizer property) (qsprpred.data.chem.standardizers.naive.NaiveStandardizer property) (qsprpred.data.chem.standardizers.papyrus.PapyrusStandardizer property) setUp() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.StorageTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) setUpClass() (qsprpred.benchmarks.tests.BenchmarkingTest class method) (qsprpred.benchmarks.tests.BenchMarkTestCase class method) (qsprpred.data.chem.tests.TestClusters class method) (qsprpred.data.chem.tests.TestScaffolds class method) (qsprpred.data.chem.tests.TestStandardizers class method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation class method) (qsprpred.data.descriptors.tests.TestDescriptorSets class method) (qsprpred.data.processing.tests.TestApplicabilityDomain class method) (qsprpred.data.processing.tests.TestDataFilters class method) (qsprpred.data.processing.tests.TestDatasetPipeline class method) (qsprpred.data.processing.tests.TestDummyStep class method) (qsprpred.data.processing.tests.TestFeatureFilters class method) (qsprpred.data.processing.tests.TestFeatureTransformers class method) (qsprpred.data.processing.tests.TestImputers class method) (qsprpred.data.processing.tests.TestMolProcessor class method) (qsprpred.data.processing.tests.TestPipeline class method) (qsprpred.data.processing.tests.TestShuffle class method) (qsprpred.data.processing.tests.TestTargetTransformers class method) (qsprpred.data.sampling.tests.TestDataSplitters class method) (qsprpred.data.sampling.tests.TestFoldSplitters class method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest class method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest class method) (qsprpred.data.storage.tests.TabularStorageTest class method) (qsprpred.data.tables.tests.TestApply class method) (qsprpred.data.tables.tests.TestDataSetPreProcessing class method) (qsprpred.data.tables.tests.TestMolTable class method) (qsprpred.data.tables.tests.TestQSPRTable class method) (qsprpred.data.tables.tests.TestSearchFeatures class method) (qsprpred.data.tables.tests.TestTargetImputation class method) (qsprpred.data.tables.tests.TestTargetSpec class method) (qsprpred.models.tests.SklearnBaseModelTestCase class method) (qsprpred.models.tests.TestAttachedApplicabilityDomain class method) (qsprpred.models.tests.TestEarlyStopping class method) (qsprpred.models.tests.TestMetrics class method) (qsprpred.models.tests.TestMonitors class method) (qsprpred.models.tests.TestSklearnClassification class method) (qsprpred.models.tests.TestSklearnClassificationMultiTask class method) (qsprpred.models.tests.TestSklearnRegression class method) (qsprpred.models.tests.TestSklearnRegressionMultiTask class method) (qsprpred.models.tests.TestSklearnSerialization class method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest class method) (qsprpred.plotting.tests.CorrPlotTest class method) (qsprpred.plotting.tests.MetricsPlotTest class method) (qsprpred.plotting.tests.PlottingTest class method) (qsprpred.plotting.tests.ROCPlotTest class method) (qsprpred.plotting.tests.WilliamsPlotTest class method) (qsprpred.utils.testing.base.QSPRTestCase class method) (qsprpred.utils.tests.TestMultiProcGenerators class method) (qsprpred.utils.tests.TestThreadedGenerators class method) setUpPaths() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.benchmarks.tests.DataSourceTesting method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn method) (qsprpred.utils.testing.path_mixins.DataSetsPathMixIn method) (qsprpred.utils.testing.path_mixins.ModelDataSetsPathMixIn method) (qsprpred.utils.testing.path_mixins.PathMixIn method) shortDescription() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method)

Shuffle (class in qsprpred.data.processing.step) shuffle() (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) SimpleTargetTransformer (class in qsprpred.data.processing.target_transformers) SINGLECLASS (qsprpred.ModelTasks attribute) (qsprpred.TargetTasks attribute) (qsprpred.tasks.ModelTasks attribute) (qsprpred.tasks.TargetTasks attribute) skip (qsprpred.data.DatasetPipeline property) (qsprpred.data.processing.pipeline.DatasetPipeline property) (qsprpred.data.processing.pipeline.Pipeline property) skipTest() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) SklearnBaseModelTestCase (class in qsprpred.models.tests) SklearnMetrics (class in qsprpred.models) (class in qsprpred.models.assessment.metrics.scikit_learn) SklearnModel (class in qsprpred.models) (class in qsprpred.models.scikit_learn) SklearnStep (class in qsprpred.data.processing.feature_transformers) SMARTSMatchProcessor (class in qsprpred.data.chem.matching) SMARTSSearchable (class in qsprpred.data.storage.interfaces.searchable) smiles (qsprpred.data.MoleculeTable property) (qsprpred.data.QSPRTable property) (qsprpred.data.storage.interfaces.chem_store.ChemStore property) (qsprpred.data.storage.interfaces.stored_mol.StoredMol property) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore property) (qsprpred.data.storage.tabular.hierarchical.RepresentationMol property) (qsprpred.data.storage.tabular.simple.PandasChemStore property) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore property) (qsprpred.data.storage.tabular.stored_mol.TabularMol property) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet property) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet property) (qsprpred.data.tables.mol.MoleculeTable property) (qsprpred.data.tables.qspr.QSPRTable property) smiles_to_grid() (in module qsprpred.plotting.grid_visualizers) SmilesDesc (class in qsprpred.data.descriptors.sets) smilesProp (qsprpred.data.MoleculeTable property) (qsprpred.data.QSPRTable property) (qsprpred.data.storage.interfaces.chem_store.ChemStore property) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore property) (qsprpred.data.storage.tabular.simple.PandasChemStore property) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore property) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet property) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet property) (qsprpred.data.tables.mol.MoleculeTable property) (qsprpred.data.tables.qspr.QSPRTable property) Spearman (class in qsprpred.models.assessment.metrics.regression) Specificity (class in qsprpred.models.assessment.metrics.classification) split() (qsprpred.data.BootstrapSplit method) (qsprpred.data.ClusterSplit method) (qsprpred.data.GBMTRandomSplit method) (qsprpred.data.QSPRTable method) (qsprpred.data.RandomSplit method) (qsprpred.data.sampling.splits.BootstrapSplit method) (qsprpred.data.sampling.splits.ClusterSplit method) (qsprpred.data.sampling.splits.DataSplit method) (qsprpred.data.sampling.splits.GBMTDataSplit method) (qsprpred.data.sampling.splits.GBMTRandomSplit method) (qsprpred.data.sampling.splits.ManualSplit method) (qsprpred.data.sampling.splits.RandomSplit method) (qsprpred.data.sampling.splits.ScaffoldSplit method) (qsprpred.data.sampling.splits.TemporalSplit method) (qsprpred.data.ScaffoldSplit method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.data.TemporalSplit method) splitDataset() (qsprpred.data.BootstrapSplit method) (qsprpred.data.ClusterSplit method) (qsprpred.data.GBMTRandomSplit method) (qsprpred.data.RandomSplit method) (qsprpred.data.sampling.splits.BootstrapSplit method) (qsprpred.data.sampling.splits.ClusterSplit method) (qsprpred.data.sampling.splits.DataSplit method) (qsprpred.data.sampling.splits.GBMTDataSplit method) (qsprpred.data.sampling.splits.GBMTRandomSplit method) (qsprpred.data.sampling.splits.ManualSplit method) (qsprpred.data.sampling.splits.RandomSplit method) (qsprpred.data.sampling.splits.ScaffoldSplit method) (qsprpred.data.sampling.splits.TemporalSplit method) (qsprpred.data.ScaffoldSplit method) (qsprpred.data.TemporalSplit method) Standardizable (class in qsprpred.data.chem.standardizers.base) standardize_mol() (in module qsprpred.data.chem.standardizers.naive) standardizer (qsprpred.data.chem.standardizers.base.Standardizable property) (qsprpred.data.MoleculeTable property) (qsprpred.data.QSPRTable property) (qsprpred.data.storage.interfaces.chem_store.ChemStore property) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore property) (qsprpred.data.storage.tabular.simple.PandasChemStore property) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore property) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet property) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet property) (qsprpred.data.tables.mol.MoleculeTable property) (qsprpred.data.tables.qspr.QSPRTable property) start() (qsprpred.benchmarks.runner.ExcThread method) Step (class in qsprpred.data.processing.step) StepCheckMixIn (class in qsprpred.utils.testing.check_mixins) stop() (qsprpred.utils.stopwatch.StopWatch method) StopWatch (class in qsprpred.utils.stopwatch) StorageTest (class in qsprpred.data.storage.tests) storeDir (qsprpred.data.tables.descriptor.DescriptorTable property) (qsprpred.data.tables.pnds.PandasDataTable property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage property) StoredMol (class in qsprpred.data.storage.interfaces.stored_mol) StoredProtein (class in qsprpred.extra.data.storage.protein.interfaces.storedprotein) storePath (qsprpred.data.tables.descriptor.DescriptorTable property) (qsprpred.data.tables.pnds.PandasDataTable property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage property) storePrefix (qsprpred.data.tables.descriptor.DescriptorTable property) (qsprpred.data.tables.pnds.PandasDataTable property) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage property) subsets (qsprpred.benchmarks.BenchmarkSettings attribute) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings attribute) subTest() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) Summarizable (class in qsprpred.utils.interfaces.summarizable) supportsEarlyStopping (qsprpred.extra.gpu.models.base.QSPRModelGPU property) (qsprpred.extra.models.random.RandomModel property) (qsprpred.models.model.QSPRModel property) (qsprpred.models.QSPRModel property) (qsprpred.models.scikit_learn.SklearnModel property) (qsprpred.models.SklearnModel property) supportsParallel (qsprpred.data.chem.matching.SMARTSMatchProcessor property) (qsprpred.data.chem.scaffolds.BemisMurcko property) (qsprpred.data.chem.scaffolds.BemisMurckoRDKit property) (qsprpred.data.chem.scaffolds.Scaffold property) (qsprpred.data.chem.standardizers.check_smiles.CheckSmilesValid property) (qsprpred.data.descriptors.fingerprints.AtomPairFP property) (qsprpred.data.descriptors.fingerprints.AvalonFP property) (qsprpred.data.descriptors.fingerprints.Fingerprint property) (qsprpred.data.descriptors.fingerprints.LayeredFP property) (qsprpred.data.descriptors.fingerprints.MaccsFP property) (qsprpred.data.descriptors.fingerprints.MorganFP property) (qsprpred.data.descriptors.fingerprints.PatternFP property) (qsprpred.data.descriptors.fingerprints.RDKitFP property) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP property) (qsprpred.data.descriptors.fingerprints.TopologicalFP property) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet property) (qsprpred.data.descriptors.sets.DescriptorSet property) (qsprpred.data.descriptors.sets.DrugExPhyschem property) (qsprpred.data.descriptors.sets.PredictorDesc property) (qsprpred.data.descriptors.sets.RandomDescs property) (qsprpred.data.descriptors.sets.RDKitDescs property) (qsprpred.data.descriptors.sets.SmilesDesc property) (qsprpred.data.descriptors.sets.TanimotoDistances property) (qsprpred.data.processing.mol_processor.MolProcessor property) (qsprpred.data.processing.mol_processor.MolProcessorWithID property) (qsprpred.data.processing.tests.TestMolProcessor.TestingProcessor property) supportsParallel() (qsprpred.data.chem.clustering.FPSimilarityClusters method) (qsprpred.data.chem.clustering.FPSimilarityLeaderPickerClusters method) (qsprpred.data.chem.clustering.FPSimilarityMaxMinClusters method) (qsprpred.data.chem.clustering.MoleculeClusters method) (qsprpred.data.chem.clustering.RandomClusters method) (qsprpred.data.chem.clustering.ScaffoldClusters method)

T

table_to_grid() (in module qsprpred.plotting.grid_visualizers) TabularMol (class in qsprpred.data.storage.tabular.stored_mol) TabularProtein (class in qsprpred.extra.data.storage.protein.tabular_pcm) TabularProteinStorage (class in qsprpred.extra.data.storage.protein.tabular_pcm) TabularRepresentationStorageTest (class in qsprpred.data.storage.tests) TabularStorageTest (class in qsprpred.data.storage.tests) TanimotoDistances (class in qsprpred.data.descriptors.sets) target_props (qsprpred.benchmarks.BenchmarkSettings attribute) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings attribute) TargetImputer (class in qsprpred.data.processing.imputers) targetProperties (qsprpred.data.QSPRTable property) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet property) (qsprpred.data.tables.qspr.QSPRTable property) TargetSpec (class in qsprpred) (class in qsprpred.tasks) TargetTasks (class in qsprpred) (class in qsprpred.tasks) TargetTransformer (class in qsprpred.data.processing.target_transformers) task (qsprpred.extra.gpu.models.base.QSPRModelGPU property) (qsprpred.extra.models.random.RandomModel property) (qsprpred.models.model.QSPRModel property) (qsprpred.models.QSPRModel property) (qsprpred.models.scikit_learn.SklearnModel property) (qsprpred.models.SklearnModel property) tearDown() (qsprpred.benchmarks.tests.BenchmarkingTest method) (qsprpred.benchmarks.tests.BenchMarkTestCase method) (qsprpred.benchmarks.tests.DataSourceTesting method) (qsprpred.data.chem.tests.TestClusters method) (qsprpred.data.chem.tests.TestScaffolds method) (qsprpred.data.chem.tests.TestStandardizers method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) (qsprpred.data.descriptors.tests.TestDescriptorSets method) (qsprpred.data.processing.tests.TestApplicabilityDomain method) (qsprpred.data.processing.tests.TestDataFilters method) (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestDummyStep method) (qsprpred.data.processing.tests.TestFeatureFilters method) (qsprpred.data.processing.tests.TestFeatureTransformers method) (qsprpred.data.processing.tests.TestImputers method) (qsprpred.data.processing.tests.TestMolProcessor method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.processing.tests.TestShuffle method) (qsprpred.data.processing.tests.TestTargetTransformers method) (qsprpred.data.sampling.tests.TestDataSplitters method) (qsprpred.data.sampling.tests.TestFoldSplitters method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) (qsprpred.data.storage.tests.StorageTest method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestApply method) (qsprpred.data.tables.tests.TestDataSetPreProcessing method) (qsprpred.data.tables.tests.TestMolTable method) (qsprpred.data.tables.tests.TestQSPRTable method) (qsprpred.data.tables.tests.TestSearchFeatures method) (qsprpred.data.tables.tests.TestTargetImputation method) (qsprpred.data.tables.tests.TestTargetSpec method) (qsprpred.models.tests.SklearnBaseModelTestCase method) (qsprpred.models.tests.TestAttachedApplicabilityDomain method) (qsprpred.models.tests.TestEarlyStopping method) (qsprpred.models.tests.TestMetrics method) (qsprpred.models.tests.TestMonitors method) (qsprpred.models.tests.TestSklearnClassification method) (qsprpred.models.tests.TestSklearnClassificationMultiTask method) (qsprpred.models.tests.TestSklearnRegression method) (qsprpred.models.tests.TestSklearnRegressionMultiTask method) (qsprpred.models.tests.TestSklearnSerialization method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) (qsprpred.plotting.tests.PlottingTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) (qsprpred.utils.testing.base.QSPRTestCase method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) (qsprpred.utils.testing.check_mixins.StepCheckMixIn method) (qsprpred.utils.testing.path_mixins.DataSetsPathMixIn method) (qsprpred.utils.testing.path_mixins.ModelDataSetsPathMixIn method) (qsprpred.utils.testing.path_mixins.PathMixIn method) (qsprpred.utils.tests.TestMultiProcGenerators method) (qsprpred.utils.tests.TestThreadedGenerators method) tearDownClass() (qsprpred.benchmarks.tests.BenchmarkingTest class method) (qsprpred.benchmarks.tests.BenchMarkTestCase class method) (qsprpred.data.chem.tests.TestClusters class method) (qsprpred.data.chem.tests.TestScaffolds class method) (qsprpred.data.chem.tests.TestStandardizers class method) (qsprpred.data.descriptors.tests.TestDescriptorCalculation class method) (qsprpred.data.descriptors.tests.TestDescriptorSets class method) (qsprpred.data.processing.tests.TestApplicabilityDomain class method) (qsprpred.data.processing.tests.TestDataFilters class method) (qsprpred.data.processing.tests.TestDatasetPipeline class method) (qsprpred.data.processing.tests.TestDummyStep class method) (qsprpred.data.processing.tests.TestFeatureFilters class method) (qsprpred.data.processing.tests.TestFeatureTransformers class method) (qsprpred.data.processing.tests.TestImputers class method) (qsprpred.data.processing.tests.TestMolProcessor class method) (qsprpred.data.processing.tests.TestPipeline class method) (qsprpred.data.processing.tests.TestShuffle class method) (qsprpred.data.processing.tests.TestTargetTransformers class method) (qsprpred.data.sampling.tests.TestDataSplitters class method) (qsprpred.data.sampling.tests.TestFoldSplitters class method) (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest class method) (qsprpred.data.storage.tests.TabularRepresentationStorageTest class method) (qsprpred.data.storage.tests.TabularStorageTest class method) (qsprpred.data.tables.tests.TestApply class method) (qsprpred.data.tables.tests.TestDataSetPreProcessing class method) (qsprpred.data.tables.tests.TestMolTable class method) (qsprpred.data.tables.tests.TestQSPRTable class method) (qsprpred.data.tables.tests.TestSearchFeatures class method) (qsprpred.data.tables.tests.TestTargetImputation class method) (qsprpred.data.tables.tests.TestTargetSpec class method) (qsprpred.models.tests.SklearnBaseModelTestCase class method) (qsprpred.models.tests.TestAttachedApplicabilityDomain class method) (qsprpred.models.tests.TestEarlyStopping class method) (qsprpred.models.tests.TestMetrics class method) (qsprpred.models.tests.TestMonitors class method) (qsprpred.models.tests.TestSklearnClassification class method) (qsprpred.models.tests.TestSklearnClassificationMultiTask class method) (qsprpred.models.tests.TestSklearnRegression class method) (qsprpred.models.tests.TestSklearnRegressionMultiTask class method) (qsprpred.models.tests.TestSklearnSerialization class method) (qsprpred.plotting.tests.ConfusionMatrixPlotTest class method) (qsprpred.plotting.tests.CorrPlotTest class method) (qsprpred.plotting.tests.MetricsPlotTest class method) (qsprpred.plotting.tests.PlottingTest class method) (qsprpred.plotting.tests.ROCPlotTest class method) (qsprpred.plotting.tests.WilliamsPlotTest class method) (qsprpred.utils.testing.base.QSPRTestCase class method) (qsprpred.utils.tests.TestMultiProcGenerators class method) (qsprpred.utils.tests.TestThreadedGenerators class method) TemporalSplit (class in qsprpred.data) (class in qsprpred.data.sampling.splits) test_BEDROC() (qsprpred.models.tests.TestMetrics method) test_CalibrationError() (qsprpred.models.tests.TestMetrics method) test_ConfusionMatrixMetrics() (qsprpred.models.tests.TestMetrics method) test_early_stopping_decorator() (qsprpred.models.tests.TestEarlyStopping method) test_EarlyStopping() (qsprpred.models.tests.TestEarlyStopping method) test_earlyStoppingMode() (qsprpred.models.tests.TestEarlyStopping method) test_EnrichmentFactor() (qsprpred.models.tests.TestMetrics method) test_FoldErrorMetrics() (qsprpred.models.tests.TestMetrics method) test_Kendall() (qsprpred.models.tests.TestMetrics method) test_KPrimeSlope() (qsprpred.models.tests.TestMetrics method) test_KSlope() (qsprpred.models.tests.TestMetrics method) test_MaskedMetric() (qsprpred.models.tests.TestMetrics method) test_papyrus_source() (qsprpred.data.sources.papyrus.tests.PapyrusSourceTest method) test_Pearson() (qsprpred.models.tests.TestMetrics method) test_R20() (qsprpred.models.tests.TestMetrics method) test_RobustInitialEnhancement() (qsprpred.models.tests.TestMetrics method) test_RPrime20() (qsprpred.models.tests.TestMetrics method) test_SklearnMetrics() (qsprpred.models.tests.TestMetrics method) testAddConformers() (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) testAddMols() (qsprpred.data.storage.tests.TabularStorageTest method) testAddStep() (qsprpred.data.processing.tests.TestPipeline method) TestApplicabilityDomain (class in qsprpred.data.processing.tests) testApplicabilityDomain() (qsprpred.data.processing.tests.TestApplicabilityDomain method) TestApply (class in qsprpred.data.tables.tests) testApply() (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestPipeline method) testApplyWithApplyTo() (qsprpred.data.processing.tests.TestPipeline method) testApplyWithFitOn() (qsprpred.data.processing.tests.TestPipeline method) testApplyWithFixedSteps() (qsprpred.data.processing.tests.TestPipeline method) testArgs (qsprpred.utils.tests.TestMultiProcGenerators attribute) testArgs_0() (qsprpred.utils.tests.TestMultiProcGenerators method) testArgs_1() (qsprpred.utils.tests.TestMultiProcGenerators method) testArgs_2() (qsprpred.utils.tests.TestMultiProcGenerators method) TestAttachedApplicabilityDomain (class in qsprpred.models.tests) testAttachedApplicabilityDomain() (qsprpred.models.tests.TestAttachedApplicabilityDomain method) testBaseMonitor() (qsprpred.models.tests.TestMonitors method) testBatched (qsprpred.utils.tests.TestMultiProcGenerators attribute) testBatched() (qsprpred.utils.tests.TestThreadedGenerators method) testBatched_0() (qsprpred.utils.tests.TestMultiProcGenerators method) testBatched_1() (qsprpred.utils.tests.TestMultiProcGenerators method) testBatched_2() (qsprpred.utils.tests.TestMultiProcGenerators method) testBootstrappedFold() (qsprpred.data.sampling.tests.TestFoldSplitters method) testBorutaFilter (qsprpred.data.processing.tests.TestFeatureFilters attribute) testBorutaFilter_0() (qsprpred.data.processing.tests.TestFeatureFilters method) testBorutaFilter_1() (qsprpred.data.processing.tests.TestFeatureFilters method) testCategoryFilter() (qsprpred.data.processing.tests.TestDataFilters method) testClassificationBasicFit (qsprpred.models.tests.TestSklearnClassification attribute) testClassificationBasicFit_00_RFC_SINGLECLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_01_RFC_SINGLECLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_02_RFC_SINGLECLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_03_RFC_MULTICLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_04_RFC_MULTICLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_05_RFC_MULTICLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_06_XGBC_SINGLECLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_07_XGBC_SINGLECLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_08_XGBC_SINGLECLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_09_XGBC_MULTICLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_10_XGBC_MULTICLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_11_XGBC_MULTICLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_12_SVC_SINGLECLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_13_SVC_MULTICLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_14_KNNC_SINGLECLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_15_KNNC_MULTICLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_16_NB_SINGLECLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationBasicFit_17_NB_MULTICLASS() (qsprpred.models.tests.TestSklearnClassification method) testClassificationMultiTaskFit (qsprpred.models.tests.TestSklearnClassificationMultiTask attribute) testClassificationMultiTaskFit_0_RFC() (qsprpred.models.tests.TestSklearnClassificationMultiTask method) testClassificationMultiTaskFit_1_RFC() (qsprpred.models.tests.TestSklearnClassificationMultiTask method) testClassificationMultiTaskFit_2_RFC() (qsprpred.models.tests.TestSklearnClassificationMultiTask method) testClassificationMultiTaskFit_3_KNNC() (qsprpred.models.tests.TestSklearnClassificationMultiTask method) testClusterAdd (qsprpred.data.chem.tests.TestClusters attribute) testClusterAdd_0_Random() (qsprpred.data.chem.tests.TestClusters method) testClusterAdd_1_FPSimilarityMaxMin() (qsprpred.data.chem.tests.TestClusters method) testClusterAdd_2_FPSimilarityLeaderPicker() (qsprpred.data.chem.tests.TestClusters method) testClusterAdd_3_Scaffold() (qsprpred.data.chem.tests.TestClusters method) TestClusters (class in qsprpred.data.chem.tests) testClusterSplit (qsprpred.data.sampling.tests.TestDataSplitters attribute) testClusterSplit_0() (qsprpred.data.sampling.tests.TestDataSplitters method) testClusterSplit_1() (qsprpred.data.sampling.tests.TestDataSplitters method) testClusterSplit_2() (qsprpred.data.sampling.tests.TestDataSplitters method) testClusterSplit_3() (qsprpred.data.sampling.tests.TestDataSplitters method) testContinousAD() (qsprpred.data.processing.tests.TestApplicabilityDomain method) TestDataFilters (class in qsprpred.data.processing.tests) TestDatasetPipeline (class in qsprpred.data.processing.tests) TestDataSetPreProcessing (class in qsprpred.data.tables.tests) TestDataSplitters (class in qsprpred.data.sampling.tests) testDefaultDescriptorAdd() (qsprpred.data.processing.tests.TestFeatureFilters method) testDefaults() (qsprpred.data.tables.tests.TestQSPRTable method) TestDescriptorCalculation (class in qsprpred.data.descriptors.tests) testDescriptors() (qsprpred.data.tables.tests.TestMolTable method) TestDescriptorSets (class in qsprpred.data.descriptors.tests) testDiscretizer() (qsprpred.data.processing.tests.TestTargetTransformers method) testDropping() (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) testDrugExPhyschem() (qsprpred.data.descriptors.tests.TestDescriptorSets method) TestDummyStep (class in qsprpred.data.processing.tests) testDummyStep() (qsprpred.data.processing.tests.TestDummyStep method) TestEarlyStopping (class in qsprpred.models.tests) TestFeatureFilters (class in qsprpred.data.processing.tests) testFeatureImputer() (qsprpred.data.processing.tests.TestImputers method) TestFeatureTransformers (class in qsprpred.data.processing.tests) testFileMonitor() (qsprpred.models.tests.TestMonitors method) testFilter() (qsprpred.data.tables.tests.TestQSPRTable method) testFingerprintSet() (qsprpred.data.descriptors.tests.TestDescriptorSets method) TestFoldSplitters (class in qsprpred.data.sampling.tests) testHighCorrelationFilter (qsprpred.data.processing.tests.TestFeatureFilters attribute) testHighCorrelationFilter_0() (qsprpred.data.processing.tests.TestFeatureFilters method) testHighCorrelationFilter_1() (qsprpred.data.processing.tests.TestFeatureFilters method) TestImputers (class in qsprpred.data.processing.tests) testInit() (qsprpred.data.tables.tests.TestTargetSpec method) testInitsAndSaves() (qsprpred.data.storage.tests.TabularStorageTest method) testInvalidFilter() (qsprpred.data.chem.tests.TestStandardizers method) testJSON() (qsprpred.models.tests.TestSklearnSerialization method) testListMonitor() (qsprpred.models.tests.TestMonitors method) testLowVarianceFilter (qsprpred.data.processing.tests.TestFeatureFilters attribute) testLowVarianceFilter_0() (qsprpred.data.processing.tests.TestFeatureFilters method) testLowVarianceFilter_1() (qsprpred.data.processing.tests.TestFeatureFilters method) testManualSplit() (qsprpred.data.sampling.tests.TestDataSplitters method) TestMetrics (class in qsprpred.models.tests) testMolProcess (qsprpred.data.processing.tests.TestMolProcessor attribute) testMolProcess() (qsprpred.data.storage.tests.TabularStorageTest method) testMolProcess_00_1_50_None_True_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_01_1_50_None_True_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_02_1_50_None_True__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_03_1_50_None_True__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_04_1_50_None_False_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_05_1_50_None_False_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_06_1_50_None_False__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_07_1_50_None_False__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_08_1_50__fu_CL__True_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_09_1_50__fu_CL__True_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_10_1_50__fu_CL__True__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_11_1_50__fu_CL__True__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_12_1_50__fu_CL__False_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_13_1_50__fu_CL__False_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_14_1_50__fu_CL__False__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_15_1_50__fu_CL__False__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_16_1_50__SMILES__True_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_17_1_50__SMILES__True_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_18_1_50__SMILES__True__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_19_1_50__SMILES__True__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_20_1_50__SMILES__False_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_21_1_50__SMILES__False_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_22_1_50__SMILES__False__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_23_1_50__SMILES__False__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_24_1_None_None_True_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_25_1_None_None_True_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_26_1_None_None_True__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_27_1_None_None_True__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_28_1_None_None_False_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_29_1_None_None_False_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_30_1_None_None_False__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_31_1_None_None_False__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_32_1_None__fu_CL__True_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_33_1_None__fu_CL__True_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_34_1_None__fu_CL__True__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_35_1_None__fu_CL__True__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_36_1_None__fu_CL__False_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_37_1_None__fu_CL__False_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_38_1_None__fu_CL__False__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_39_1_None__fu_CL__False__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_40_1_None__SMILES__True_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_41_1_None__SMILES__True_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_42_1_None__SMILES__True__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_43_1_None__SMILES__True__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_44_1_None__SMILES__False_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_45_1_None__SMILES__False_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_46_1_None__SMILES__False__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_47_1_None__SMILES__False__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_48_2_50_None_True_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_49_2_50_None_True_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_50_2_50_None_True__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_51_2_50_None_True__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_52_2_50_None_False_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_53_2_50_None_False_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_54_2_50_None_False__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_55_2_50_None_False__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_56_2_50__fu_CL__True_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_57_2_50__fu_CL__True_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_58_2_50__fu_CL__True__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_59_2_50__fu_CL__True__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_60_2_50__fu_CL__False_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_61_2_50__fu_CL__False_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_62_2_50__fu_CL__False__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_63_2_50__fu_CL__False__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_64_2_50__SMILES__True_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_65_2_50__SMILES__True_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_66_2_50__SMILES__True__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_67_2_50__SMILES__True__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_68_2_50__SMILES__False_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_69_2_50__SMILES__False_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_70_2_50__SMILES__False__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_71_2_50__SMILES__False__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_72_2_None_None_True_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_73_2_None_None_True_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_74_2_None_None_True__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_75_2_None_None_True__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_76_2_None_None_False_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_77_2_None_None_False_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_78_2_None_None_False__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_79_2_None_None_False__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_80_2_None__fu_CL__True_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_81_2_None__fu_CL__True_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_82_2_None__fu_CL__True__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_83_2_None__fu_CL__True__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_84_2_None__fu_CL__False_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_85_2_None__fu_CL__False_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_86_2_None__fu_CL__False__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_87_2_None__fu_CL__False__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_88_2_None__SMILES__True_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_89_2_None__SMILES__True_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_90_2_None__SMILES__True__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_91_2_None__SMILES__True__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_92_2_None__SMILES__False_None_None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_93_2_None__SMILES__False_None__a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_94_2_None__SMILES__False__1_2__None() (qsprpred.data.processing.tests.TestMolProcessor method) testMolProcess_95_2_None__SMILES__False__1_2___a_1_() (qsprpred.data.processing.tests.TestMolProcessor method) TestMolProcessor (class in qsprpred.data.processing.tests) TestMolProcessor.TestingProcessor (class in qsprpred.data.processing.tests) TestMolTable (class in qsprpred.data.tables.tests) TestMonitors (class in qsprpred.models.tests) TestMultiProcGenerators (class in qsprpred.utils.tests) testMultitask() (qsprpred.data.tables.tests.TestQSPRTable method) testMultiTaskCLS() (qsprpred.benchmarks.tests.BenchmarkingTest method) testMultiTaskREG() (qsprpred.benchmarks.tests.BenchmarkingTest method) testNaNFilter() (qsprpred.data.processing.tests.TestDataFilters method) testOrderSteps() (qsprpred.data.processing.tests.TestPipeline method) testOutlierFilter() (qsprpred.data.processing.tests.TestDataFilters method) testParallel() (qsprpred.data.storage.tests.TabularRepresentationStorageTest method) TestPipeline (class in qsprpred.data.processing.tests) testPlotSingle (qsprpred.plotting.tests.ConfusionMatrixPlotTest attribute) (qsprpred.plotting.tests.MetricsPlotTest attribute) testPlotSingle() (qsprpred.plotting.tests.CorrPlotTest method) (qsprpred.plotting.tests.ROCPlotTest method) (qsprpred.plotting.tests.WilliamsPlotTest method) testPlotSingle_0_binary() (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) testPlotSingle_1_multi_class() (qsprpred.plotting.tests.ConfusionMatrixPlotTest method) (qsprpred.plotting.tests.MetricsPlotTest method) testPLSRegressionSummaryWithSeed() (qsprpred.models.tests.TestSklearnRegression method) testPredictorDescriptor() (qsprpred.data.descriptors.tests.TestDescriptorSets method) testPrepCombos (qsprpred.data.tables.tests.TestDataSetPreProcessing attribute) testPrepCombos_00_MorganFP_None_None_None_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_01_MorganFP_None_None_None_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_02_MorganFP_None_None_None_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_03_MorganFP_None_None_None_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_04_MorganFP_None_None_HighCorrelationFilter_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_05_MorganFP_None_None_HighCorrelationFilter_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_06_MorganFP_None_None_HighCorrelationFilter_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_07_MorganFP_None_None_HighCorrelationFilter_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_08_MorganFP_None_StandardScaler_None_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_09_MorganFP_None_StandardScaler_None_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_10_MorganFP_None_StandardScaler_None_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_11_MorganFP_None_StandardScaler_None_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_12_MorganFP_None_StandardScaler_HighCorrelationFilter_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_13_MorganFP_None_StandardScaler_HighCorrelationFilter_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_14_MorganFP_None_StandardScaler_HighCorrelationFilter_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_15_MorganFP_None_StandardScaler_HighCorrelationFilter_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_16_MorganFP_RandomSplit_None_None_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_17_MorganFP_RandomSplit_None_None_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_18_MorganFP_RandomSplit_None_None_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_19_MorganFP_RandomSplit_None_None_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_20_MorganFP_RandomSplit_None_HighCorrelationFilter_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_21_MorganFP_RandomSplit_None_HighCorrelationFilter_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_22_MorganFP_RandomSplit_None_HighCorrelationFilter_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_23_MorganFP_RandomSplit_None_HighCorrelationFilter_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_24_MorganFP_RandomSplit_StandardScaler_None_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_25_MorganFP_RandomSplit_StandardScaler_None_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_26_MorganFP_RandomSplit_StandardScaler_None_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_27_MorganFP_RandomSplit_StandardScaler_None_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_28_MorganFP_RandomSplit_StandardScaler_HighCorrelationFilter_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_29_MorganFP_RandomSplit_StandardScaler_HighCorrelationFilter_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_30_MorganFP_RandomSplit_StandardScaler_HighCorrelationFilter_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_31_MorganFP_RandomSplit_StandardScaler_HighCorrelationFilter_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_32_RDKitDescs_None_None_None_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_33_RDKitDescs_None_None_None_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_34_RDKitDescs_None_None_None_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_35_RDKitDescs_None_None_None_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_36_RDKitDescs_None_None_HighCorrelationFilter_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_37_RDKitDescs_None_None_HighCorrelationFilter_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_38_RDKitDescs_None_None_HighCorrelationFilter_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_39_RDKitDescs_None_None_HighCorrelationFilter_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_40_RDKitDescs_None_StandardScaler_None_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_41_RDKitDescs_None_StandardScaler_None_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_42_RDKitDescs_None_StandardScaler_None_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_43_RDKitDescs_None_StandardScaler_None_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_44_RDKitDescs_None_StandardScaler_HighCorrelationFilter_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_45_RDKitDescs_None_StandardScaler_HighCorrelationFilter_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_46_RDKitDescs_None_StandardScaler_HighCorrelationFilter_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_47_RDKitDescs_None_StandardScaler_HighCorrelationFilter_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_48_RDKitDescs_RandomSplit_None_None_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_49_RDKitDescs_RandomSplit_None_None_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_50_RDKitDescs_RandomSplit_None_None_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_51_RDKitDescs_RandomSplit_None_None_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_52_RDKitDescs_RandomSplit_None_HighCorrelationFilter_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_53_RDKitDescs_RandomSplit_None_HighCorrelationFilter_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_54_RDKitDescs_RandomSplit_None_HighCorrelationFilter_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_55_RDKitDescs_RandomSplit_None_HighCorrelationFilter_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_56_RDKitDescs_RandomSplit_StandardScaler_None_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_57_RDKitDescs_RandomSplit_StandardScaler_None_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_58_RDKitDescs_RandomSplit_StandardScaler_None_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method)

testPrepCombos_59_RDKitDescs_RandomSplit_StandardScaler_None_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_60_RDKitDescs_RandomSplit_StandardScaler_HighCorrelationFilter_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_61_RDKitDescs_RandomSplit_StandardScaler_HighCorrelationFilter_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_62_RDKitDescs_RandomSplit_StandardScaler_HighCorrelationFilter_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_63_RDKitDescs_RandomSplit_StandardScaler_HighCorrelationFilter_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_64_MorganFP_RDKitDescs_None_None_None_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_65_MorganFP_RDKitDescs_None_None_None_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_66_MorganFP_RDKitDescs_None_None_None_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_67_MorganFP_RDKitDescs_None_None_None_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_68_MorganFP_RDKitDescs_None_None_HighCorrelationFilter_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_69_MorganFP_RDKitDescs_None_None_HighCorrelationFilter_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_70_MorganFP_RDKitDescs_None_None_HighCorrelationFilter_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_71_MorganFP_RDKitDescs_None_None_HighCorrelationFilter_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_72_MorganFP_RDKitDescs_None_StandardScaler_None_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_73_MorganFP_RDKitDescs_None_StandardScaler_None_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_74_MorganFP_RDKitDescs_None_StandardScaler_None_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_75_MorganFP_RDKitDescs_None_StandardScaler_None_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_76_MorganFP_RDKitDescs_None_StandardScaler_HighCorrelationFilter_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_77_MorganFP_RDKitDescs_None_StandardScaler_HighCorrelationFilter_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_78_MorganFP_RDKitDescs_None_StandardScaler_HighCorrelationFilter_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_79_MorganFP_RDKitDescs_None_StandardScaler_HighCorrelationFilter_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_80_MorganFP_RDKitDescs_RandomSplit_None_None_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_81_MorganFP_RDKitDescs_RandomSplit_None_None_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_82_MorganFP_RDKitDescs_RandomSplit_None_None_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_83_MorganFP_RDKitDescs_RandomSplit_None_None_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_84_MorganFP_RDKitDescs_RandomSplit_None_HighCorrelationFilter_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_85_MorganFP_RDKitDescs_RandomSplit_None_HighCorrelationFilter_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_86_MorganFP_RDKitDescs_RandomSplit_None_HighCorrelationFilter_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_87_MorganFP_RDKitDescs_RandomSplit_None_HighCorrelationFilter_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_88_MorganFP_RDKitDescs_RandomSplit_StandardScaler_None_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_89_MorganFP_RDKitDescs_RandomSplit_StandardScaler_None_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_90_MorganFP_RDKitDescs_RandomSplit_StandardScaler_None_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_91_MorganFP_RDKitDescs_RandomSplit_StandardScaler_None_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_92_MorganFP_RDKitDescs_RandomSplit_StandardScaler_HighCorrelationFilter_None_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_93_MorganFP_RDKitDescs_RandomSplit_StandardScaler_HighCorrelationFilter_None_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_94_MorganFP_RDKitDescs_RandomSplit_StandardScaler_HighCorrelationFilter_RepeatsFilter_None() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPrepCombos_95_MorganFP_RDKitDescs_RandomSplit_StandardScaler_HighCorrelationFilter_RepeatsFilter_OutlierFilter() (qsprpred.data.tables.tests.TestDataSetPreProcessing method) testPropSearch() (qsprpred.data.tables.tests.TestSearchFeatures method) TestQSPRTable (class in qsprpred.data.tables.tests) testRandomDescs() (qsprpred.data.descriptors.tests.TestDescriptorSets method) testRandomForestClassifierFitWithSeed() (qsprpred.models.tests.TestSklearnClassification method) testRandomSplit (qsprpred.data.sampling.tests.TestDataSplitters attribute) testRandomSplit_0() (qsprpred.data.sampling.tests.TestDataSplitters method) testRandomSplit_1() (qsprpred.data.sampling.tests.TestDataSplitters method) testRandomStateFolds() (qsprpred.data.tables.tests.TestQSPRTable method) testRandomStateSplit() (qsprpred.data.tables.tests.TestQSPRTable method) testRDKitDescs() (qsprpred.data.descriptors.tests.TestDescriptorSets method) testRegressionBasicFit (qsprpred.models.tests.TestSklearnRegression attribute) testRegressionBasicFit_0_RFR() (qsprpred.models.tests.TestSklearnRegression method) testRegressionBasicFit_1_RFR() (qsprpred.models.tests.TestSklearnRegression method) testRegressionBasicFit_2_RFR() (qsprpred.models.tests.TestSklearnRegression method) testRegressionBasicFit_3_XGBR() (qsprpred.models.tests.TestSklearnRegression method) testRegressionBasicFit_4_XGBR() (qsprpred.models.tests.TestSklearnRegression method) testRegressionBasicFit_5_XGBR() (qsprpred.models.tests.TestSklearnRegression method) testRegressionBasicFit_6_PLSR() (qsprpred.models.tests.TestSklearnRegression method) testRegressionBasicFit_7_KNNR() (qsprpred.models.tests.TestSklearnRegression method) testRegressionMultiTaskFit (qsprpred.models.tests.TestSklearnRegressionMultiTask attribute) testRegressionMultiTaskFit_0_RFR() (qsprpred.models.tests.TestSklearnRegressionMultiTask method) testRegressionMultiTaskFit_1_RFR() (qsprpred.models.tests.TestSklearnRegressionMultiTask method) testRegressionMultiTaskFit_2_RFR() (qsprpred.models.tests.TestSklearnRegressionMultiTask method) testRegressionMultiTaskFit_3_KNNR() (qsprpred.models.tests.TestSklearnRegressionMultiTask method) testRegular (qsprpred.data.tables.tests.TestApply attribute) testRegular_0() (qsprpred.data.tables.tests.TestApply method) testRegular_1() (qsprpred.data.tables.tests.TestApply method) testRegular_2() (qsprpred.data.tables.tests.TestApply method) testRegular_3() (qsprpred.data.tables.tests.TestApply method) testRemoveStep() (qsprpred.data.processing.tests.TestPipeline method) testRepeatsFilter() (qsprpred.data.processing.tests.TestDataFilters method) testScaffoldAdd (qsprpred.data.chem.tests.TestScaffolds attribute) testScaffoldAdd_0_Murcko() (qsprpred.data.chem.tests.TestScaffolds method) testScaffoldAdd_1_BemisMurcko() (qsprpred.data.chem.tests.TestScaffolds method) testScaffoldAdd_2_BemisMurckoCSK() (qsprpred.data.chem.tests.TestScaffolds method) testScaffoldAdd_3_BemisMurckoJustCSK() (qsprpred.data.chem.tests.TestScaffolds method) testScaffoldAdd_4_BemisMurckoOff() (qsprpred.data.chem.tests.TestScaffolds method) TestScaffolds (class in qsprpred.data.chem.tests) testScaffoldSplit (qsprpred.data.sampling.tests.TestDataSplitters attribute) testScaffoldSplit_0() (qsprpred.data.sampling.tests.TestDataSplitters method) testScaffoldSplit_1() (qsprpred.data.sampling.tests.TestDataSplitters method) testScaffoldSplit_2() (qsprpred.data.sampling.tests.TestDataSplitters method) testSearch() (qsprpred.data.storage.tests.TabularStorageTest method) TestSearchFeatures (class in qsprpred.data.tables.tests) testSerialization (qsprpred.data.tables.tests.TestTargetSpec attribute) testSerialization() (qsprpred.data.processing.tests.TestDatasetPipeline method) (qsprpred.data.processing.tests.TestPipeline method) (qsprpred.data.sampling.tests.TestDataSplitters method) testSerialization_0() (qsprpred.data.tables.tests.TestTargetSpec method) testSerialization_1() (qsprpred.data.tables.tests.TestTargetSpec method) TestShuffle (class in qsprpred.data.processing.tests) testShuffle() (qsprpred.data.processing.tests.TestShuffle method) testSimple (qsprpred.utils.tests.TestMultiProcGenerators attribute) testSimple() (qsprpred.utils.tests.TestThreadedGenerators method) testSimple_0() (qsprpred.utils.tests.TestMultiProcGenerators method) testSimple_1() (qsprpred.utils.tests.TestMultiProcGenerators method) testSimple_2() (qsprpred.utils.tests.TestMultiProcGenerators method) testSimpleTargetTransformer() (qsprpred.data.processing.tests.TestTargetTransformers method) testSingleTaskCLS() (qsprpred.benchmarks.tests.BenchmarkingTest method) testSingleTaskREG() (qsprpred.benchmarks.tests.BenchmarkingTest method) testSkipping() (qsprpred.data.processing.tests.TestPipeline method) TestSklearnClassification (class in qsprpred.models.tests) TestSklearnClassificationMultiTask (class in qsprpred.models.tests) TestSklearnRegression (class in qsprpred.models.tests) TestSklearnRegressionMultiTask (class in qsprpred.models.tests) TestSklearnSerialization (class in qsprpred.models.tests) testSklearnStep() (qsprpred.data.processing.tests.TestFeatureTransformers method) testSMARTS() (qsprpred.data.tables.tests.TestSearchFeatures method) testSmilesDesc() (qsprpred.data.descriptors.tests.TestDescriptorSets method) testStandardFolds() (qsprpred.data.sampling.tests.TestFoldSplitters method) TestStandardizers (class in qsprpred.data.chem.tests) testSubsetting() (qsprpred.data.storage.tests.TabularStorageTest method) (qsprpred.data.tables.tests.TestMolTable method) testSwitching (qsprpred.data.descriptors.tests.TestDescriptorCalculation attribute) testSwitching_0() (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) testSwitching_1() (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) testSwitching_2() (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) testSwitching_3() (qsprpred.data.descriptors.tests.TestDescriptorCalculation method) testTableCreation() (qsprpred.data.tables.tests.TestMolTable method) testTableSerialization() (qsprpred.data.tables.tests.TestMolTable method) testTanimotoDistances() (qsprpred.data.descriptors.tests.TestDescriptorSets method) TestTargetImputation (class in qsprpred.data.tables.tests) testTargetImputer() (qsprpred.data.processing.tests.TestImputers method) testTargetProperty() (qsprpred.data.tables.tests.TestQSPRTable method) TestTargetSpec (class in qsprpred.data.tables.tests) TestTargetTransformers (class in qsprpred.data.processing.tests) testTemporalSplit (qsprpred.data.sampling.tests.TestDataSplitters attribute) testTemporalSplit_0() (qsprpred.data.sampling.tests.TestDataSplitters method) testTemporalSplit_1() (qsprpred.data.sampling.tests.TestDataSplitters method) TestThreadedGenerators (class in qsprpred.utils.tests) testTimeout() (qsprpred.utils.tests.TestMultiProcGenerators method) th (qsprpred.TargetSpec property) (qsprpred.tasks.TargetSpec property) ThreadsJITGenerator (class in qsprpred.utils.parallel) to_dict() (qsprpred.extra.models.random.MedianDistributionAlgorithm method) (qsprpred.extra.models.random.RandomDistributionAlgorithm method) (qsprpred.extra.models.random.RatioDistributionAlgorithm method) (qsprpred.extra.models.random.ScipyDistributionAlgorithm method) to_file() (qsprpred.data.storage.tabular.hierarchical.RepresentationMol method) toFile() (qsprpred.benchmarks.BenchmarkSettings method) (qsprpred.benchmarks.Replica method) (qsprpred.benchmarks.replica.Replica method) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings method) (qsprpred.data.BootstrapSplit method) (qsprpred.data.chem.clustering.FPSimilarityClusters method) (qsprpred.data.chem.clustering.FPSimilarityLeaderPickerClusters method) (qsprpred.data.chem.clustering.FPSimilarityMaxMinClusters method) (qsprpred.data.chem.clustering.MoleculeClusters method) (qsprpred.data.chem.clustering.RandomClusters method) (qsprpred.data.chem.clustering.ScaffoldClusters method) (qsprpred.data.ClusterSplit method) (qsprpred.data.DatasetPipeline method) (qsprpred.data.descriptors.fingerprints.AtomPairFP method) (qsprpred.data.descriptors.fingerprints.AvalonFP method) (qsprpred.data.descriptors.fingerprints.Fingerprint method) (qsprpred.data.descriptors.fingerprints.LayeredFP method) (qsprpred.data.descriptors.fingerprints.MaccsFP method) (qsprpred.data.descriptors.fingerprints.MorganFP method) (qsprpred.data.descriptors.fingerprints.PatternFP method) (qsprpred.data.descriptors.fingerprints.RDKitFP method) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP method) (qsprpred.data.descriptors.fingerprints.TopologicalFP method) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet method) (qsprpred.data.descriptors.sets.DescriptorSet method) (qsprpred.data.descriptors.sets.DrugExPhyschem method) (qsprpred.data.descriptors.sets.PredictorDesc method) (qsprpred.data.descriptors.sets.RandomDescs method) (qsprpred.data.descriptors.sets.RDKitDescs method) (qsprpred.data.descriptors.sets.SmilesDesc method) (qsprpred.data.descriptors.sets.TanimotoDistances method) (qsprpred.data.GBMTRandomSplit method) (qsprpred.data.MoleculeTable method) (qsprpred.data.processing.applicability_domain.ApplicabilityDomain method) (qsprpred.data.processing.applicability_domain.KNNApplicabilityDomain method) (qsprpred.data.processing.applicability_domain.MLChemAD method) (qsprpred.data.processing.data_filters.CategoryFilter method) (qsprpred.data.processing.data_filters.DataFilter method) (qsprpred.data.processing.data_filters.NaNFilter method) (qsprpred.data.processing.data_filters.OutlierFilter method) (qsprpred.data.processing.data_filters.RepeatsFilter method) (qsprpred.data.processing.feature_filters.BorutaFilter method) (qsprpred.data.processing.feature_filters.FeatureFilter method) (qsprpred.data.processing.feature_filters.HighCorrelationFilter method) (qsprpred.data.processing.feature_filters.LowVarianceFilter method) (qsprpred.data.processing.feature_transformers.FeatureTransformer method) (qsprpred.data.processing.feature_transformers.SklearnStep method) (qsprpred.data.processing.imputers.FeatureImputer method) (qsprpred.data.processing.imputers.Imputer method) (qsprpred.data.processing.imputers.TargetImputer method) (qsprpred.data.processing.pipeline.DatasetPipeline method) (qsprpred.data.processing.pipeline.Pipeline method) (qsprpred.data.processing.step.DummyStep method) (qsprpred.data.processing.step.Shuffle method) (qsprpred.data.processing.step.Step method) (qsprpred.data.processing.target_transformers.Discretizer method) (qsprpred.data.processing.target_transformers.SimpleTargetTransformer method) (qsprpred.data.processing.target_transformers.TargetTransformer method) (qsprpred.data.QSPRTable method) (qsprpred.data.RandomSplit method) (qsprpred.data.sampling.splits.BootstrapSplit method) (qsprpred.data.sampling.splits.ClusterSplit method) (qsprpred.data.sampling.splits.DataSplit method) (qsprpred.data.sampling.splits.GBMTDataSplit method) (qsprpred.data.sampling.splits.GBMTRandomSplit method) (qsprpred.data.sampling.splits.ManualSplit method) (qsprpred.data.sampling.splits.RandomSplit method) (qsprpred.data.sampling.splits.ScaffoldSplit method) (qsprpred.data.sampling.splits.TemporalSplit method) (qsprpred.data.ScaffoldSplit method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.data_store.DataStorage method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.data_set_dependent.DataSetDependent method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.data.TemporalSplit method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.AssessorMonitor method) (qsprpred.models.BaseMonitor method) (qsprpred.models.early_stopping.EarlyStopping method) (qsprpred.models.FileMonitor method) (qsprpred.models.FitMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.monitors.AssessorMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.FitMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) (qsprpred.models.WandBMonitor method) (qsprpred.TargetSpec method) (qsprpred.tasks.TargetSpec method) (qsprpred.utils.serialization.FileSerializable method) (qsprpred.utils.serialization.JSONSerializable method) toJSON() (qsprpred.benchmarks.BenchmarkSettings method) (qsprpred.benchmarks.Replica method) (qsprpred.benchmarks.replica.Replica method) (qsprpred.benchmarks.settings.benchmark.BenchmarkSettings method) (qsprpred.data.BootstrapSplit method) (qsprpred.data.chem.clustering.FPSimilarityClusters method) (qsprpred.data.chem.clustering.FPSimilarityLeaderPickerClusters method) (qsprpred.data.chem.clustering.FPSimilarityMaxMinClusters method) (qsprpred.data.chem.clustering.MoleculeClusters method) (qsprpred.data.chem.clustering.RandomClusters method) (qsprpred.data.chem.clustering.ScaffoldClusters method) (qsprpred.data.ClusterSplit method) (qsprpred.data.DatasetPipeline method) (qsprpred.data.descriptors.fingerprints.AtomPairFP method) (qsprpred.data.descriptors.fingerprints.AvalonFP method) (qsprpred.data.descriptors.fingerprints.Fingerprint method) (qsprpred.data.descriptors.fingerprints.LayeredFP method) (qsprpred.data.descriptors.fingerprints.MaccsFP method) (qsprpred.data.descriptors.fingerprints.MorganFP method) (qsprpred.data.descriptors.fingerprints.PatternFP method) (qsprpred.data.descriptors.fingerprints.RDKitFP method) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP method) (qsprpred.data.descriptors.fingerprints.TopologicalFP method) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet method) (qsprpred.data.descriptors.sets.DescriptorSet method) (qsprpred.data.descriptors.sets.DrugExPhyschem method) (qsprpred.data.descriptors.sets.PredictorDesc method) (qsprpred.data.descriptors.sets.RandomDescs method) (qsprpred.data.descriptors.sets.RDKitDescs method) (qsprpred.data.descriptors.sets.SmilesDesc method) (qsprpred.data.descriptors.sets.TanimotoDistances method) (qsprpred.data.GBMTRandomSplit method) (qsprpred.data.MoleculeTable method) (qsprpred.data.processing.applicability_domain.ApplicabilityDomain method) (qsprpred.data.processing.applicability_domain.KNNApplicabilityDomain method) (qsprpred.data.processing.applicability_domain.MLChemAD method) (qsprpred.data.processing.data_filters.CategoryFilter method) (qsprpred.data.processing.data_filters.DataFilter method) (qsprpred.data.processing.data_filters.NaNFilter method) (qsprpred.data.processing.data_filters.OutlierFilter method) (qsprpred.data.processing.data_filters.RepeatsFilter method) (qsprpred.data.processing.feature_filters.BorutaFilter method) (qsprpred.data.processing.feature_filters.FeatureFilter method) (qsprpred.data.processing.feature_filters.HighCorrelationFilter method) (qsprpred.data.processing.feature_filters.LowVarianceFilter method) (qsprpred.data.processing.feature_transformers.FeatureTransformer method) (qsprpred.data.processing.feature_transformers.SklearnStep method) (qsprpred.data.processing.imputers.FeatureImputer method) (qsprpred.data.processing.imputers.Imputer method) (qsprpred.data.processing.imputers.TargetImputer method) (qsprpred.data.processing.pipeline.DatasetPipeline method) (qsprpred.data.processing.pipeline.Pipeline method) (qsprpred.data.processing.step.DummyStep method) (qsprpred.data.processing.step.Shuffle method) (qsprpred.data.processing.step.Step method) (qsprpred.data.processing.target_transformers.Discretizer method) (qsprpred.data.processing.target_transformers.SimpleTargetTransformer method) (qsprpred.data.processing.target_transformers.TargetTransformer method) (qsprpred.data.QSPRTable method) (qsprpred.data.RandomSplit method) (qsprpred.data.sampling.splits.BootstrapSplit method) (qsprpred.data.sampling.splits.ClusterSplit method) (qsprpred.data.sampling.splits.DataSplit method) (qsprpred.data.sampling.splits.GBMTDataSplit method) (qsprpred.data.sampling.splits.GBMTRandomSplit method) (qsprpred.data.sampling.splits.ManualSplit method) (qsprpred.data.sampling.splits.RandomSplit method) (qsprpred.data.sampling.splits.ScaffoldSplit method) (qsprpred.data.sampling.splits.TemporalSplit method) (qsprpred.data.ScaffoldSplit method) (qsprpred.data.storage.interfaces.chem_store.ChemStore method) (qsprpred.data.storage.interfaces.data_store.DataStorage method) (qsprpred.data.storage.interfaces.property_storage.PropertyStorage method) (qsprpred.data.storage.tabular.hierarchical.PandasRepresentationStore method) (qsprpred.data.storage.tabular.simple.PandasChemStore method) (qsprpred.data.storage.tabular.simple.ParallelizedChemStore method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.interfaces.data_set_dependent.DataSetDependent method) (qsprpred.data.tables.interfaces.molecule_data_set.MoleculeDataSet method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.data.TemporalSplit method) (qsprpred.extra.data.storage.protein.interfaces.protein_storage.ProteinStorage method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) (qsprpred.extra.gpu.models.base.QSPRModelGPU method) (qsprpred.extra.models.random.RandomModel method) (qsprpred.models.AssessorMonitor method) (qsprpred.models.BaseMonitor method) (qsprpred.models.early_stopping.EarlyStopping method) (qsprpred.models.FileMonitor method) (qsprpred.models.FitMonitor method) (qsprpred.models.HyperparameterOptimizationMonitor method) (qsprpred.models.model.QSPRModel method) (qsprpred.models.monitors.AssessorMonitor method) (qsprpred.models.monitors.BaseMonitor method) (qsprpred.models.monitors.FileMonitor method) (qsprpred.models.monitors.FitMonitor method) (qsprpred.models.monitors.HyperparameterOptimizationMonitor method) (qsprpred.models.monitors.ListMonitor method) (qsprpred.models.monitors.NullMonitor method) (qsprpred.models.monitors.WandBMonitor method) (qsprpred.models.QSPRModel method) (qsprpred.models.scikit_learn.SklearnModel method) (qsprpred.models.SklearnModel method) (qsprpred.models.WandBMonitor method) (qsprpred.TargetSpec method) (qsprpred.tasks.TargetSpec method) (qsprpred.utils.serialization.JSONSerializable method) toList() (qsprpred.TargetSpec static method) (qsprpred.tasks.TargetSpec static method) TopologicalFP (class in qsprpred.data.descriptors.fingerprints) TorchJITGenerator (class in qsprpred.extra.gpu.utils.parallel) trainedEpochs (qsprpred.models.early_stopping.EarlyStopping property) trainModelWithMonitoring() (qsprpred.models.tests.TestMonitors method) (qsprpred.utils.testing.check_mixins.MonitorsCheckMixIn method) transform() (qsprpred.data.processing.applicability_domain.ApplicabilityDomain method) (qsprpred.data.processing.applicability_domain.KNNApplicabilityDomain method) (qsprpred.data.processing.applicability_domain.MLChemAD method) (qsprpred.data.processing.data_filters.CategoryFilter method) (qsprpred.data.processing.data_filters.DataFilter method) (qsprpred.data.processing.data_filters.NaNFilter method) (qsprpred.data.processing.data_filters.OutlierFilter method) (qsprpred.data.processing.data_filters.RepeatsFilter method) (qsprpred.data.processing.feature_filters.BorutaFilter method) (qsprpred.data.processing.feature_filters.FeatureFilter method) (qsprpred.data.processing.feature_filters.HighCorrelationFilter method) (qsprpred.data.processing.feature_filters.LowVarianceFilter method) (qsprpred.data.processing.feature_transformers.FeatureTransformer method) (qsprpred.data.processing.feature_transformers.SklearnStep method) (qsprpred.data.processing.imputers.FeatureImputer method) (qsprpred.data.processing.imputers.Imputer method) (qsprpred.data.processing.imputers.TargetImputer method) (qsprpred.data.processing.step.DummyStep method) (qsprpred.data.processing.step.Shuffle method) (qsprpred.data.processing.step.Step method) (qsprpred.data.processing.target_transformers.Discretizer method) (qsprpred.data.processing.target_transformers.SimpleTargetTransformer method) (qsprpred.data.processing.target_transformers.TargetTransformer method) transform_dict (qsprpred.data.processing.target_transformers.SimpleTargetTransformer attribute) transformProperties() (qsprpred.data.MoleculeTable method) (qsprpred.data.QSPRTable method) (qsprpred.data.tables.descriptor.DescriptorTable method) (qsprpred.data.tables.mol.MoleculeTable method) (qsprpred.data.tables.pnds.PandasDataTable method) (qsprpred.data.tables.qspr.QSPRTable method) (qsprpred.extra.data.storage.protein.tabular_pcm.TabularProteinStorage method) transformToFeatureNames() (qsprpred.data.descriptors.fingerprints.AtomPairFP method) (qsprpred.data.descriptors.fingerprints.AvalonFP method) (qsprpred.data.descriptors.fingerprints.Fingerprint method) (qsprpred.data.descriptors.fingerprints.LayeredFP method) (qsprpred.data.descriptors.fingerprints.MaccsFP method) (qsprpred.data.descriptors.fingerprints.MorganFP method) (qsprpred.data.descriptors.fingerprints.PatternFP method) (qsprpred.data.descriptors.fingerprints.RDKitFP method) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP method) (qsprpred.data.descriptors.fingerprints.TopologicalFP method) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet method) (qsprpred.data.descriptors.sets.DescriptorSet method) (qsprpred.data.descriptors.sets.DrugExPhyschem method) (qsprpred.data.descriptors.sets.PredictorDesc method) (qsprpred.data.descriptors.sets.RandomDescs method) (qsprpred.data.descriptors.sets.RDKitDescs method) (qsprpred.data.descriptors.sets.SmilesDesc method) (qsprpred.data.descriptors.sets.TanimotoDistances method) treatInfs() (qsprpred.data.descriptors.fingerprints.AtomPairFP static method) (qsprpred.data.descriptors.fingerprints.AvalonFP static method) (qsprpred.data.descriptors.fingerprints.Fingerprint static method) (qsprpred.data.descriptors.fingerprints.LayeredFP static method) (qsprpred.data.descriptors.fingerprints.MaccsFP static method) (qsprpred.data.descriptors.fingerprints.MorganFP static method) (qsprpred.data.descriptors.fingerprints.PatternFP static method) (qsprpred.data.descriptors.fingerprints.RDKitFP static method) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP static method) (qsprpred.data.descriptors.fingerprints.TopologicalFP static method) (qsprpred.data.descriptors.sets.DataFrameDescriptorSet static method) (qsprpred.data.descriptors.sets.DescriptorSet static method) (qsprpred.data.descriptors.sets.DrugExPhyschem static method) (qsprpred.data.descriptors.sets.PredictorDesc static method) (qsprpred.data.descriptors.sets.RandomDescs static method) (qsprpred.data.descriptors.sets.RDKitDescs static method) (qsprpred.data.descriptors.sets.SmilesDesc static method) (qsprpred.data.descriptors.sets.TanimotoDistances static method)

U

unsetTargetProperty() (qsprpred.data.QSPRTable method) (qsprpred.data.tables.interfaces.qspr_data_set.QSPRDataSet method) (qsprpred.data.tables.qspr.QSPRTable method) usedBits (qsprpred.data.descriptors.fingerprints.AtomPairFP property) (qsprpred.data.descriptors.fingerprints.AvalonFP property) (qsprpred.data.descriptors.fingerprints.Fingerprint property) (qsprpred.data.descriptors.fingerprints.LayeredFP property) (qsprpred.data.descriptors.fingerprints.MaccsFP property) (qsprpred.data.descriptors.fingerprints.MorganFP property) (qsprpred.data.descriptors.fingerprints.PatternFP property) (qsprpred.data.descriptors.fingerprints.RDKitFP property) (qsprpred.data.descriptors.fingerprints.RDKitMACCSFP property) (qsprpred.data.descriptors.fingerprints.TopologicalFP property)

usesTime() (qsprpred.logs.config.LevelFormatter method)

V

validateFolds() (qsprpred.data.sampling.tests.TestFoldSplitters method)

validateSearch() (qsprpred.data.tables.tests.TestSearchFeatures method) ValidationStandardizer (class in qsprpred.data.chem.standardizers.check_smiles)

W

WandBMonitor (class in qsprpred.models) (class in qsprpred.models.monitors) WilliamsPlot (class in qsprpred.plotting.regression)

WilliamsPlotTest (class in qsprpred.plotting.tests) with_traceback() (qsprpred.benchmarks.BenchmarkRunner.ReplicaException method) (qsprpred.benchmarks.runner.BenchmarkRunner.ReplicaException method) (qsprpred.data.chem.standardizers.base.ChemStandardizationException method)