qsprpred.extra.data package
Subpackages
- qsprpred.extra.data.descriptors package
- Submodules
- qsprpred.extra.data.descriptors.fingerprints module
CDKAtomPairs2DFPCDKAtomPairs2DFP.descriptorsCDKAtomPairs2DFP.dtypeCDKAtomPairs2DFP.fromFile()CDKAtomPairs2DFP.fromJSON()CDKAtomPairs2DFP.getDescriptors()CDKAtomPairs2DFP.isFPCDKAtomPairs2DFP.iterMols()CDKAtomPairs2DFP.prepMols()CDKAtomPairs2DFP.requiredPropsCDKAtomPairs2DFP.supportsParallelCDKAtomPairs2DFP.toFile()CDKAtomPairs2DFP.toJSON()CDKAtomPairs2DFP.transformToFeatureNames()CDKAtomPairs2DFP.treatInfs()CDKAtomPairs2DFP.usedBits
CDKEStateFPCDKEStateFP.descriptorsCDKEStateFP.dtypeCDKEStateFP.fromFile()CDKEStateFP.fromJSON()CDKEStateFP.getDescriptors()CDKEStateFP.isFPCDKEStateFP.iterMols()CDKEStateFP.prepMols()CDKEStateFP.requiredPropsCDKEStateFP.supportsParallelCDKEStateFP.toFile()CDKEStateFP.toJSON()CDKEStateFP.transformToFeatureNames()CDKEStateFP.treatInfs()CDKEStateFP.usedBits
CDKExtendedFPCDKExtendedFP.descriptorsCDKExtendedFP.dtypeCDKExtendedFP.fromFile()CDKExtendedFP.fromJSON()CDKExtendedFP.getDescriptors()CDKExtendedFP.isFPCDKExtendedFP.iterMols()CDKExtendedFP.prepMols()CDKExtendedFP.requiredPropsCDKExtendedFP.supportsParallelCDKExtendedFP.toFile()CDKExtendedFP.toJSON()CDKExtendedFP.transformToFeatureNames()CDKExtendedFP.treatInfs()CDKExtendedFP.usedBits
CDKFPCDKGraphOnlyFPCDKGraphOnlyFP.descriptorsCDKGraphOnlyFP.dtypeCDKGraphOnlyFP.fromFile()CDKGraphOnlyFP.fromJSON()CDKGraphOnlyFP.getDescriptors()CDKGraphOnlyFP.isFPCDKGraphOnlyFP.iterMols()CDKGraphOnlyFP.prepMols()CDKGraphOnlyFP.requiredPropsCDKGraphOnlyFP.supportsParallelCDKGraphOnlyFP.toFile()CDKGraphOnlyFP.toJSON()CDKGraphOnlyFP.transformToFeatureNames()CDKGraphOnlyFP.treatInfs()CDKGraphOnlyFP.usedBits
CDKKlekotaRothFPCDKKlekotaRothFP.descriptorsCDKKlekotaRothFP.dtypeCDKKlekotaRothFP.fromFile()CDKKlekotaRothFP.fromJSON()CDKKlekotaRothFP.getDescriptors()CDKKlekotaRothFP.isFPCDKKlekotaRothFP.iterMols()CDKKlekotaRothFP.prepMols()CDKKlekotaRothFP.requiredPropsCDKKlekotaRothFP.supportsParallelCDKKlekotaRothFP.toFile()CDKKlekotaRothFP.toJSON()CDKKlekotaRothFP.transformToFeatureNames()CDKKlekotaRothFP.treatInfs()CDKKlekotaRothFP.usedBits
CDKMACCSFPCDKMACCSFP.descriptorsCDKMACCSFP.dtypeCDKMACCSFP.fromFile()CDKMACCSFP.fromJSON()CDKMACCSFP.getDescriptors()CDKMACCSFP.isFPCDKMACCSFP.iterMols()CDKMACCSFP.prepMols()CDKMACCSFP.requiredPropsCDKMACCSFP.supportsParallelCDKMACCSFP.toFile()CDKMACCSFP.toJSON()CDKMACCSFP.transformToFeatureNames()CDKMACCSFP.treatInfs()CDKMACCSFP.usedBits
CDKPubchemFPCDKPubchemFP.descriptorsCDKPubchemFP.dtypeCDKPubchemFP.fromFile()CDKPubchemFP.fromJSON()CDKPubchemFP.getDescriptors()CDKPubchemFP.isFPCDKPubchemFP.iterMols()CDKPubchemFP.prepMols()CDKPubchemFP.requiredPropsCDKPubchemFP.supportsParallelCDKPubchemFP.toFile()CDKPubchemFP.toJSON()CDKPubchemFP.transformToFeatureNames()CDKPubchemFP.treatInfs()CDKPubchemFP.usedBits
CDKSubstructureFPCDKSubstructureFP.descriptorsCDKSubstructureFP.dtypeCDKSubstructureFP.fromFile()CDKSubstructureFP.fromJSON()CDKSubstructureFP.getDescriptors()CDKSubstructureFP.isFPCDKSubstructureFP.iterMols()CDKSubstructureFP.prepMols()CDKSubstructureFP.requiredPropsCDKSubstructureFP.supportsParallelCDKSubstructureFP.toFile()CDKSubstructureFP.toJSON()CDKSubstructureFP.transformToFeatureNames()CDKSubstructureFP.treatInfs()CDKSubstructureFP.usedBits
- qsprpred.extra.data.descriptors.sets module
ExtendedValenceSignatureExtendedValenceSignature.descriptorsExtendedValenceSignature.dtypeExtendedValenceSignature.fromFile()ExtendedValenceSignature.fromJSON()ExtendedValenceSignature.getDescriptors()ExtendedValenceSignature.isFPExtendedValenceSignature.iterMols()ExtendedValenceSignature.prepMols()ExtendedValenceSignature.requiredPropsExtendedValenceSignature.supportsParallelExtendedValenceSignature.toFile()ExtendedValenceSignature.toJSON()ExtendedValenceSignature.transformToFeatureNames()ExtendedValenceSignature.treatInfs()
Mold2MordredPaDELProDecProDec.calculateDescriptor()ProDec.descriptorsProDec.dtypeProDec.fromFile()ProDec.fromJSON()ProDec.getDescriptors()ProDec.getProteinDescriptors()ProDec.isFPProDec.iterMols()ProDec.prepMols()ProDec.requiredPropsProDec.supportsParallel()ProDec.toFile()ProDec.toJSON()ProDec.transformToFeatureNames()ProDec.treatInfs()
ProteinDescriptorSetProteinDescriptorSet.descriptorsProteinDescriptorSet.dtypeProteinDescriptorSet.fromFile()ProteinDescriptorSet.fromJSON()ProteinDescriptorSet.getDescriptors()ProteinDescriptorSet.getProteinDescriptors()ProteinDescriptorSet.isFPProteinDescriptorSet.iterMols()ProteinDescriptorSet.prepMols()ProteinDescriptorSet.requiredPropsProteinDescriptorSet.supportsParallel()ProteinDescriptorSet.toFile()ProteinDescriptorSet.toJSON()ProteinDescriptorSet.transformToFeatureNames()ProteinDescriptorSet.treatInfs()
- qsprpred.extra.data.descriptors.tests module
TestDescriptorSetsExtraTestDescriptorSetsExtra.addClassCleanup()TestDescriptorSetsExtra.addCleanup()TestDescriptorSetsExtra.addTypeEqualityFunc()TestDescriptorSetsExtra.assertAlmostEqual()TestDescriptorSetsExtra.assertCountEqual()TestDescriptorSetsExtra.assertDictEqual()TestDescriptorSetsExtra.assertEqual()TestDescriptorSetsExtra.assertFalse()TestDescriptorSetsExtra.assertGreater()TestDescriptorSetsExtra.assertGreaterEqual()TestDescriptorSetsExtra.assertIn()TestDescriptorSetsExtra.assertIs()TestDescriptorSetsExtra.assertIsInstance()TestDescriptorSetsExtra.assertIsNone()TestDescriptorSetsExtra.assertIsNot()TestDescriptorSetsExtra.assertIsNotNone()TestDescriptorSetsExtra.assertLess()TestDescriptorSetsExtra.assertLessEqual()TestDescriptorSetsExtra.assertListEqual()TestDescriptorSetsExtra.assertLogs()TestDescriptorSetsExtra.assertMultiLineEqual()TestDescriptorSetsExtra.assertNoLogs()TestDescriptorSetsExtra.assertNotAlmostEqual()TestDescriptorSetsExtra.assertNotEqual()TestDescriptorSetsExtra.assertNotIn()TestDescriptorSetsExtra.assertNotIsInstance()TestDescriptorSetsExtra.assertNotRegex()TestDescriptorSetsExtra.assertRaises()TestDescriptorSetsExtra.assertRaisesRegex()TestDescriptorSetsExtra.assertRegex()TestDescriptorSetsExtra.assertSequenceEqual()TestDescriptorSetsExtra.assertSetEqual()TestDescriptorSetsExtra.assertTrue()TestDescriptorSetsExtra.assertTupleEqual()TestDescriptorSetsExtra.assertWarns()TestDescriptorSetsExtra.assertWarnsRegex()TestDescriptorSetsExtra.clearGenerated()TestDescriptorSetsExtra.countTestCases()TestDescriptorSetsExtra.createLargeMultitaskDataSet()TestDescriptorSetsExtra.createLargeTestDataSet()TestDescriptorSetsExtra.createPCMDataSet()TestDescriptorSetsExtra.createSmallTestDataSet()TestDescriptorSetsExtra.createTestDataSetFromFrame()TestDescriptorSetsExtra.debug()TestDescriptorSetsExtra.defaultTestResult()TestDescriptorSetsExtra.doClassCleanups()TestDescriptorSetsExtra.doCleanups()TestDescriptorSetsExtra.enterClassContext()TestDescriptorSetsExtra.enterContext()TestDescriptorSetsExtra.fail()TestDescriptorSetsExtra.failureExceptionTestDescriptorSetsExtra.getAllDescriptors()TestDescriptorSetsExtra.getAllProteinDescriptors()TestDescriptorSetsExtra.getBigDF()TestDescriptorSetsExtra.getDataPrepGrid()TestDescriptorSetsExtra.getDefaultCalculatorCombo()TestDescriptorSetsExtra.getDefaultPrep()TestDescriptorSetsExtra.getMSAProvider()TestDescriptorSetsExtra.getPCMDF()TestDescriptorSetsExtra.getPCMSeqProvider()TestDescriptorSetsExtra.getPCMTargetsDF()TestDescriptorSetsExtra.getPrepCombos()TestDescriptorSetsExtra.getSmallDF()TestDescriptorSetsExtra.id()TestDescriptorSetsExtra.longMessageTestDescriptorSetsExtra.maxDiffTestDescriptorSetsExtra.run()TestDescriptorSetsExtra.setUp()TestDescriptorSetsExtra.setUpClass()TestDescriptorSetsExtra.setUpPaths()TestDescriptorSetsExtra.shortDescription()TestDescriptorSetsExtra.skipTest()TestDescriptorSetsExtra.subTest()TestDescriptorSetsExtra.tearDown()TestDescriptorSetsExtra.tearDownClass()TestDescriptorSetsExtra.testExtendedValenceSignature()TestDescriptorSetsExtra.testMordred()TestDescriptorSetsExtra.testPaDELDescriptors()TestDescriptorSetsExtra.testPaDELFingerprintsTestDescriptorSetsExtra.testPaDELFingerprints_0()TestDescriptorSetsExtra.testPaDELFingerprints_1()TestDescriptorSetsExtra.testPaDELFingerprints_2()TestDescriptorSetsExtra.testPaDELFingerprints_3()TestDescriptorSetsExtra.testPaDELFingerprints_4()TestDescriptorSetsExtra.testPaDELFingerprints_5()TestDescriptorSetsExtra.testPaDELFingerprints_6()TestDescriptorSetsExtra.testPaDELFingerprints_7()TestDescriptorSetsExtra.testPaDELFingerprints_8()TestDescriptorSetsExtra.validate_split()
TestDescriptorsExtraTestDescriptorsExtra.addClassCleanup()TestDescriptorsExtra.addCleanup()TestDescriptorsExtra.addTypeEqualityFunc()TestDescriptorsExtra.assertAlmostEqual()TestDescriptorsExtra.assertCountEqual()TestDescriptorsExtra.assertDictEqual()TestDescriptorsExtra.assertEqual()TestDescriptorsExtra.assertFalse()TestDescriptorsExtra.assertGreater()TestDescriptorsExtra.assertGreaterEqual()TestDescriptorsExtra.assertIn()TestDescriptorsExtra.assertIs()TestDescriptorsExtra.assertIsInstance()TestDescriptorsExtra.assertIsNone()TestDescriptorsExtra.assertIsNot()TestDescriptorsExtra.assertIsNotNone()TestDescriptorsExtra.assertLess()TestDescriptorsExtra.assertLessEqual()TestDescriptorsExtra.assertListEqual()TestDescriptorsExtra.assertLogs()TestDescriptorsExtra.assertMultiLineEqual()TestDescriptorsExtra.assertNoLogs()TestDescriptorsExtra.assertNotAlmostEqual()TestDescriptorsExtra.assertNotEqual()TestDescriptorsExtra.assertNotIn()TestDescriptorsExtra.assertNotIsInstance()TestDescriptorsExtra.assertNotRegex()TestDescriptorsExtra.assertRaises()TestDescriptorsExtra.assertRaisesRegex()TestDescriptorsExtra.assertRegex()TestDescriptorsExtra.assertSequenceEqual()TestDescriptorsExtra.assertSetEqual()TestDescriptorsExtra.assertTrue()TestDescriptorsExtra.assertTupleEqual()TestDescriptorsExtra.assertWarns()TestDescriptorsExtra.assertWarnsRegex()TestDescriptorsExtra.checkDataSetContainsDescriptorSet()TestDescriptorsExtra.checkDescriptors()TestDescriptorsExtra.checkFeatures()TestDescriptorsExtra.clearGenerated()TestDescriptorsExtra.countTestCases()TestDescriptorsExtra.createLargeMultitaskDataSet()TestDescriptorsExtra.createLargeTestDataSet()TestDescriptorsExtra.createPCMDataSet()TestDescriptorsExtra.createSmallTestDataSet()TestDescriptorsExtra.createTestDataSetFromFrame()TestDescriptorsExtra.debug()TestDescriptorsExtra.defaultTestResult()TestDescriptorsExtra.doClassCleanups()TestDescriptorsExtra.doCleanups()TestDescriptorsExtra.enterClassContext()TestDescriptorsExtra.enterContext()TestDescriptorsExtra.fail()TestDescriptorsExtra.failureExceptionTestDescriptorsExtra.getAllDescriptors()TestDescriptorsExtra.getAllProteinDescriptors()TestDescriptorsExtra.getBigDF()TestDescriptorsExtra.getDatSetName()TestDescriptorsExtra.getDataPrepGrid()TestDescriptorsExtra.getDefaultCalculatorCombo()TestDescriptorsExtra.getDefaultPrep()TestDescriptorsExtra.getMSAProvider()TestDescriptorsExtra.getPCMDF()TestDescriptorsExtra.getPCMSeqProvider()TestDescriptorsExtra.getPCMTargetsDF()TestDescriptorsExtra.getPrepCombos()TestDescriptorsExtra.getSmallDF()TestDescriptorsExtra.id()TestDescriptorsExtra.longMessageTestDescriptorsExtra.maxDiffTestDescriptorsExtra.run()TestDescriptorsExtra.setUp()TestDescriptorsExtra.setUpClass()TestDescriptorsExtra.setUpPaths()TestDescriptorsExtra.shortDescription()TestDescriptorsExtra.skipTest()TestDescriptorsExtra.subTest()TestDescriptorsExtra.tearDown()TestDescriptorsExtra.tearDownClass()TestDescriptorsExtra.testDescriptorsExtraAllTestDescriptorsExtra.testDescriptorsExtraAll_00_Mordred()TestDescriptorsExtra.testDescriptorsExtraAll_01_CDKFP()TestDescriptorsExtra.testDescriptorsExtraAll_02_CDKExtendedFP()TestDescriptorsExtra.testDescriptorsExtraAll_03_CDKEStateFP()TestDescriptorsExtra.testDescriptorsExtraAll_04_CDKGraphOnlyFP()TestDescriptorsExtra.testDescriptorsExtraAll_05_CDKMACCSFP()TestDescriptorsExtra.testDescriptorsExtraAll_06_CDKPubchemFP()TestDescriptorsExtra.testDescriptorsExtraAll_07_CDKSubstructureFP()TestDescriptorsExtra.testDescriptorsExtraAll_08_CDKKlekotaRothFPCount()TestDescriptorsExtra.testDescriptorsExtraAll_09_CDKAtomPairs2DFP()TestDescriptorsExtra.testDescriptorsExtraAll_10_CDKSubstructureFPCount()TestDescriptorsExtra.testDescriptorsExtraAll_11_CDKKlekotaRothFP()TestDescriptorsExtra.testDescriptorsExtraAll_12_CDKAtomPairs2DFPCount()TestDescriptorsExtra.testDescriptorsExtraAll_13_PaDEL()TestDescriptorsExtra.testDescriptorsExtraAll_14_ExtendedValenceSignature()TestDescriptorsExtra.validate_split()
TestDescriptorsPCMTestDescriptorsPCM.addClassCleanup()TestDescriptorsPCM.addCleanup()TestDescriptorsPCM.addTypeEqualityFunc()TestDescriptorsPCM.assertAlmostEqual()TestDescriptorsPCM.assertCountEqual()TestDescriptorsPCM.assertDictEqual()TestDescriptorsPCM.assertEqual()TestDescriptorsPCM.assertFalse()TestDescriptorsPCM.assertGreater()TestDescriptorsPCM.assertGreaterEqual()TestDescriptorsPCM.assertIn()TestDescriptorsPCM.assertIs()TestDescriptorsPCM.assertIsInstance()TestDescriptorsPCM.assertIsNone()TestDescriptorsPCM.assertIsNot()TestDescriptorsPCM.assertIsNotNone()TestDescriptorsPCM.assertLess()TestDescriptorsPCM.assertLessEqual()TestDescriptorsPCM.assertListEqual()TestDescriptorsPCM.assertLogs()TestDescriptorsPCM.assertMultiLineEqual()TestDescriptorsPCM.assertNoLogs()TestDescriptorsPCM.assertNotAlmostEqual()TestDescriptorsPCM.assertNotEqual()TestDescriptorsPCM.assertNotIn()TestDescriptorsPCM.assertNotIsInstance()TestDescriptorsPCM.assertNotRegex()TestDescriptorsPCM.assertRaises()TestDescriptorsPCM.assertRaisesRegex()TestDescriptorsPCM.assertRegex()TestDescriptorsPCM.assertSequenceEqual()TestDescriptorsPCM.assertSetEqual()TestDescriptorsPCM.assertTrue()TestDescriptorsPCM.assertTupleEqual()TestDescriptorsPCM.assertWarns()TestDescriptorsPCM.assertWarnsRegex()TestDescriptorsPCM.checkDataSetContainsDescriptorSet()TestDescriptorsPCM.checkDescriptors()TestDescriptorsPCM.checkFeatures()TestDescriptorsPCM.clearGenerated()TestDescriptorsPCM.countTestCases()TestDescriptorsPCM.createLargeMultitaskDataSet()TestDescriptorsPCM.createLargeTestDataSet()TestDescriptorsPCM.createPCMDataSet()TestDescriptorsPCM.createSmallTestDataSet()TestDescriptorsPCM.createTestDataSetFromFrame()TestDescriptorsPCM.debug()TestDescriptorsPCM.defaultTestResult()TestDescriptorsPCM.doClassCleanups()TestDescriptorsPCM.doCleanups()TestDescriptorsPCM.enterClassContext()TestDescriptorsPCM.enterContext()TestDescriptorsPCM.fail()TestDescriptorsPCM.failureExceptionTestDescriptorsPCM.getAllDescriptors()TestDescriptorsPCM.getAllProteinDescriptors()TestDescriptorsPCM.getBigDF()TestDescriptorsPCM.getDatSetName()TestDescriptorsPCM.getDataPrepGrid()TestDescriptorsPCM.getDefaultCalculatorCombo()TestDescriptorsPCM.getDefaultPrep()TestDescriptorsPCM.getMSAProvider()TestDescriptorsPCM.getPCMDF()TestDescriptorsPCM.getPCMSeqProvider()TestDescriptorsPCM.getPCMTargetsDF()TestDescriptorsPCM.getPrepCombos()TestDescriptorsPCM.getSmallDF()TestDescriptorsPCM.id()TestDescriptorsPCM.longMessageTestDescriptorsPCM.maxDiffTestDescriptorsPCM.run()TestDescriptorsPCM.setUp()TestDescriptorsPCM.setUpClass()TestDescriptorsPCM.setUpPaths()TestDescriptorsPCM.shortDescription()TestDescriptorsPCM.skipTest()TestDescriptorsPCM.subTest()TestDescriptorsPCM.tearDown()TestDescriptorsPCM.tearDownClass()TestDescriptorsPCM.testDescriptorsPCMAllTestDescriptorsPCM.testDescriptorsPCMAll_0_ProDec_Zscale_Hellberg_MULTICLASS()TestDescriptorsPCM.testDescriptorsPCMAll_1_ProDec_Sneath_MULTICLASS()TestDescriptorsPCM.testDescriptorsPCMAll_2_ProDec_Zscale_Hellberg_REGRESSION()TestDescriptorsPCM.testDescriptorsPCMAll_3_ProDec_Sneath_REGRESSION()TestDescriptorsPCM.testDescriptorsPCMAll_4_ProDec_Zscale_Hellberg_Multitask()TestDescriptorsPCM.testDescriptorsPCMAll_5_ProDec_Sneath_Multitask()TestDescriptorsPCM.validate_split()
TestPCMDataSetTestPCMDataSet.addClassCleanup()TestPCMDataSet.addCleanup()TestPCMDataSet.addTypeEqualityFunc()TestPCMDataSet.assertAlmostEqual()TestPCMDataSet.assertCountEqual()TestPCMDataSet.assertDictEqual()TestPCMDataSet.assertEqual()TestPCMDataSet.assertFalse()TestPCMDataSet.assertGreater()TestPCMDataSet.assertGreaterEqual()TestPCMDataSet.assertIn()TestPCMDataSet.assertIs()TestPCMDataSet.assertIsInstance()TestPCMDataSet.assertIsNone()TestPCMDataSet.assertIsNot()TestPCMDataSet.assertIsNotNone()TestPCMDataSet.assertLess()TestPCMDataSet.assertLessEqual()TestPCMDataSet.assertListEqual()TestPCMDataSet.assertLogs()TestPCMDataSet.assertMultiLineEqual()TestPCMDataSet.assertNoLogs()TestPCMDataSet.assertNotAlmostEqual()TestPCMDataSet.assertNotEqual()TestPCMDataSet.assertNotIn()TestPCMDataSet.assertNotIsInstance()TestPCMDataSet.assertNotRegex()TestPCMDataSet.assertRaises()TestPCMDataSet.assertRaisesRegex()TestPCMDataSet.assertRegex()TestPCMDataSet.assertSequenceEqual()TestPCMDataSet.assertSetEqual()TestPCMDataSet.assertTrue()TestPCMDataSet.assertTupleEqual()TestPCMDataSet.assertWarns()TestPCMDataSet.assertWarnsRegex()TestPCMDataSet.clearGenerated()TestPCMDataSet.countTestCases()TestPCMDataSet.createLargeMultitaskDataSet()TestPCMDataSet.createLargeTestDataSet()TestPCMDataSet.createPCMDataSet()TestPCMDataSet.createSmallTestDataSet()TestPCMDataSet.createTestDataSetFromFrame()TestPCMDataSet.debug()TestPCMDataSet.defaultTestResult()TestPCMDataSet.doClassCleanups()TestPCMDataSet.doCleanups()TestPCMDataSet.enterClassContext()TestPCMDataSet.enterContext()TestPCMDataSet.fail()TestPCMDataSet.failureExceptionTestPCMDataSet.getAllDescriptors()TestPCMDataSet.getAllProteinDescriptors()TestPCMDataSet.getBigDF()TestPCMDataSet.getDataPrepGrid()TestPCMDataSet.getDefaultCalculatorCombo()TestPCMDataSet.getDefaultPrep()TestPCMDataSet.getMSAProvider()TestPCMDataSet.getPCMDF()TestPCMDataSet.getPCMSeqProvider()TestPCMDataSet.getPCMTargetsDF()TestPCMDataSet.getPrepCombos()TestPCMDataSet.getSmallDF()TestPCMDataSet.id()TestPCMDataSet.longMessageTestPCMDataSet.maxDiffTestPCMDataSet.run()TestPCMDataSet.setUp()TestPCMDataSet.setUpClass()TestPCMDataSet.setUpPaths()TestPCMDataSet.shortDescription()TestPCMDataSet.skipTest()TestPCMDataSet.subTest()TestPCMDataSet.tearDown()TestPCMDataSet.tearDownClass()TestPCMDataSet.testProDecTestPCMDataSet.testProDec_0_MAFFT()TestPCMDataSet.testProDec_1_ClustalMSA()TestPCMDataSet.testSerializationTestPCMDataSet.testSerialization_0_MAFFT()TestPCMDataSet.testSerialization_1_ClustalMSA()TestPCMDataSet.testSwitching()TestPCMDataSet.testWithMolDescriptors()TestPCMDataSet.validate_split()
- Module contents
- qsprpred.extra.data.sampling package
- Submodules
- qsprpred.extra.data.sampling.splits module
- qsprpred.extra.data.sampling.tests module
TestPCMSplittersTestPCMSplitters.addClassCleanup()TestPCMSplitters.addCleanup()TestPCMSplitters.addTypeEqualityFunc()TestPCMSplitters.assertAlmostEqual()TestPCMSplitters.assertCountEqual()TestPCMSplitters.assertDictEqual()TestPCMSplitters.assertEqual()TestPCMSplitters.assertFalse()TestPCMSplitters.assertGreater()TestPCMSplitters.assertGreaterEqual()TestPCMSplitters.assertIn()TestPCMSplitters.assertIs()TestPCMSplitters.assertIsInstance()TestPCMSplitters.assertIsNone()TestPCMSplitters.assertIsNot()TestPCMSplitters.assertIsNotNone()TestPCMSplitters.assertLess()TestPCMSplitters.assertLessEqual()TestPCMSplitters.assertListEqual()TestPCMSplitters.assertLogs()TestPCMSplitters.assertMultiLineEqual()TestPCMSplitters.assertNoLogs()TestPCMSplitters.assertNotAlmostEqual()TestPCMSplitters.assertNotEqual()TestPCMSplitters.assertNotIn()TestPCMSplitters.assertNotIsInstance()TestPCMSplitters.assertNotRegex()TestPCMSplitters.assertRaises()TestPCMSplitters.assertRaisesRegex()TestPCMSplitters.assertRegex()TestPCMSplitters.assertSequenceEqual()TestPCMSplitters.assertSetEqual()TestPCMSplitters.assertTrue()TestPCMSplitters.assertTupleEqual()TestPCMSplitters.assertWarns()TestPCMSplitters.assertWarnsRegex()TestPCMSplitters.clearGenerated()TestPCMSplitters.countTestCases()TestPCMSplitters.createLargeMultitaskDataSet()TestPCMSplitters.createLargeTestDataSet()TestPCMSplitters.createPCMDataSet()TestPCMSplitters.createSmallTestDataSet()TestPCMSplitters.createTestDataSetFromFrame()TestPCMSplitters.debug()TestPCMSplitters.defaultTestResult()TestPCMSplitters.doClassCleanups()TestPCMSplitters.doCleanups()TestPCMSplitters.enterClassContext()TestPCMSplitters.enterContext()TestPCMSplitters.fail()TestPCMSplitters.failureExceptionTestPCMSplitters.getAllDescriptors()TestPCMSplitters.getAllProteinDescriptors()TestPCMSplitters.getBigDF()TestPCMSplitters.getDataPrepGrid()TestPCMSplitters.getDefaultCalculatorCombo()TestPCMSplitters.getDefaultPrep()TestPCMSplitters.getMSAProvider()TestPCMSplitters.getPCMDF()TestPCMSplitters.getPCMSeqProvider()TestPCMSplitters.getPCMTargetsDF()TestPCMSplitters.getPrepCombos()TestPCMSplitters.getSmallDF()TestPCMSplitters.id()TestPCMSplitters.longMessageTestPCMSplitters.maxDiffTestPCMSplitters.run()TestPCMSplitters.setUp()TestPCMSplitters.setUpClass()TestPCMSplitters.setUpPaths()TestPCMSplitters.shortDescription()TestPCMSplitters.skipTest()TestPCMSplitters.subTest()TestPCMSplitters.tearDown()TestPCMSplitters.tearDownClass()TestPCMSplitters.testLeaveTargetOut()TestPCMSplitters.testPCMSplitTestPCMSplitters.testPCMSplitRandomShuffle()TestPCMSplitters.testPCMSplit_0()TestPCMSplitters.testPCMSplit_1()TestPCMSplitters.testPCMSplit_2()TestPCMSplitters.testPerTargetTemporal()TestPCMSplitters.validate_split()
- Module contents
- qsprpred.extra.data.tables package
- Submodules
- qsprpred.extra.data.tables.pcm module
PCMDataSetPCMDataSet.addClusters()PCMDataSet.addDescriptors()PCMDataSet.addFeatures()PCMDataSet.addProperty()PCMDataSet.addScaffolds()PCMDataSet.apply()PCMDataSet.attachDescriptors()PCMDataSet.baseDirPCMDataSet.checkFeatures()PCMDataSet.checkMols()PCMDataSet.chunkSizePCMDataSet.clearFiles()PCMDataSet.createScaffoldGroups()PCMDataSet.descriptorSetsPCMDataSet.dropDescriptorSets()PCMDataSet.dropDescriptors()PCMDataSet.dropEmptyProperties()PCMDataSet.dropEmptySmiles()PCMDataSet.dropInvalids()PCMDataSet.dropOutliers()PCMDataSet.featurize()PCMDataSet.featurizeSplits()PCMDataSet.fillMissing()PCMDataSet.filter()PCMDataSet.filterFeatures()PCMDataSet.fromFile()PCMDataSet.fromJSON()PCMDataSet.fromMolTable()PCMDataSet.fromSDF()PCMDataSet.fromSMILES()PCMDataSet.fromTableFile()PCMDataSet.generateDescriptorDataSetName()PCMDataSet.generateIndex()PCMDataSet.getApplicability()PCMDataSet.getClusterNames()PCMDataSet.getClusters()PCMDataSet.getDF()PCMDataSet.getDescriptorNames()PCMDataSet.getDescriptors()PCMDataSet.getFeatureNames()PCMDataSet.getFeatures()PCMDataSet.getProperties()PCMDataSet.getProperty()PCMDataSet.getProteinKeys()PCMDataSet.getProteinSequences()PCMDataSet.getScaffoldGroups()PCMDataSet.getScaffoldNames()PCMDataSet.getScaffolds()PCMDataSet.getSubset()PCMDataSet.getSummary()PCMDataSet.getTargetProperties()PCMDataSet.getTargetPropertiesValues()PCMDataSet.hasClustersPCMDataSet.hasDescriptors()PCMDataSet.hasFeaturesPCMDataSet.hasProperty()PCMDataSet.hasScaffoldGroupsPCMDataSet.hasScaffoldsPCMDataSet.imputeProperties()PCMDataSet.isMultiTaskPCMDataSet.iterChunks()PCMDataSet.iterFolds()PCMDataSet.loadDescriptorsToSplits()PCMDataSet.makeClassification()PCMDataSet.makeRegression()PCMDataSet.metaFilePCMDataSet.nJobsPCMDataSet.nTargetPropertiesPCMDataSet.prepareDataset()PCMDataSet.processMols()PCMDataSet.reload()PCMDataSet.removeProperty()PCMDataSet.reset()PCMDataSet.resetTargetProperty()PCMDataSet.restoreDescriptorSets()PCMDataSet.restoreTrainingData()PCMDataSet.runMolProcess()PCMDataSet.sample()PCMDataSet.save()PCMDataSet.saveSplit()PCMDataSet.searchOnProperty()PCMDataSet.searchWithIndex()PCMDataSet.searchWithSMARTS()PCMDataSet.setApplicabilityDomain()PCMDataSet.setFeatureStandardizer()PCMDataSet.setIndex()PCMDataSet.setRandomState()PCMDataSet.setTargetProperties()PCMDataSet.setTargetProperty()PCMDataSet.shuffle()PCMDataSet.smilesPCMDataSet.split()PCMDataSet.standardizeSmiles()PCMDataSet.storeDirPCMDataSet.storePathPCMDataSet.storePrefixPCMDataSet.targetPropertyNamesPCMDataSet.toFile()PCMDataSet.toJSON()PCMDataSet.transformProperties()PCMDataSet.unsetTargetProperty()
- qsprpred.extra.data.tables.tests module
TestPCMDataSetPreparationTestPCMDataSetPreparation.addClassCleanup()TestPCMDataSetPreparation.addCleanup()TestPCMDataSetPreparation.addTypeEqualityFunc()TestPCMDataSetPreparation.assertAlmostEqual()TestPCMDataSetPreparation.assertCountEqual()TestPCMDataSetPreparation.assertDictEqual()TestPCMDataSetPreparation.assertEqual()TestPCMDataSetPreparation.assertFalse()TestPCMDataSetPreparation.assertGreater()TestPCMDataSetPreparation.assertGreaterEqual()TestPCMDataSetPreparation.assertIn()TestPCMDataSetPreparation.assertIs()TestPCMDataSetPreparation.assertIsInstance()TestPCMDataSetPreparation.assertIsNone()TestPCMDataSetPreparation.assertIsNot()TestPCMDataSetPreparation.assertIsNotNone()TestPCMDataSetPreparation.assertLess()TestPCMDataSetPreparation.assertLessEqual()TestPCMDataSetPreparation.assertListEqual()TestPCMDataSetPreparation.assertLogs()TestPCMDataSetPreparation.assertMultiLineEqual()TestPCMDataSetPreparation.assertNoLogs()TestPCMDataSetPreparation.assertNotAlmostEqual()TestPCMDataSetPreparation.assertNotEqual()TestPCMDataSetPreparation.assertNotIn()TestPCMDataSetPreparation.assertNotIsInstance()TestPCMDataSetPreparation.assertNotRegex()TestPCMDataSetPreparation.assertRaises()TestPCMDataSetPreparation.assertRaisesRegex()TestPCMDataSetPreparation.assertRegex()TestPCMDataSetPreparation.assertSequenceEqual()TestPCMDataSetPreparation.assertSetEqual()TestPCMDataSetPreparation.assertTrue()TestPCMDataSetPreparation.assertTupleEqual()TestPCMDataSetPreparation.assertWarns()TestPCMDataSetPreparation.assertWarnsRegex()TestPCMDataSetPreparation.checkDescriptors()TestPCMDataSetPreparation.checkFeatures()TestPCMDataSetPreparation.checkPrep()TestPCMDataSetPreparation.clearGenerated()TestPCMDataSetPreparation.countTestCases()TestPCMDataSetPreparation.createLargeMultitaskDataSet()TestPCMDataSetPreparation.createLargeTestDataSet()TestPCMDataSetPreparation.createPCMDataSet()TestPCMDataSetPreparation.createSmallTestDataSet()TestPCMDataSetPreparation.createTestDataSetFromFrame()TestPCMDataSetPreparation.debug()TestPCMDataSetPreparation.defaultTestResult()TestPCMDataSetPreparation.doClassCleanups()TestPCMDataSetPreparation.doCleanups()TestPCMDataSetPreparation.enterClassContext()TestPCMDataSetPreparation.enterContext()TestPCMDataSetPreparation.fail()TestPCMDataSetPreparation.failureExceptionTestPCMDataSetPreparation.fetchDataset()TestPCMDataSetPreparation.getAllDescriptors()TestPCMDataSetPreparation.getAllProteinDescriptors()TestPCMDataSetPreparation.getBigDF()TestPCMDataSetPreparation.getDataPrepGrid()TestPCMDataSetPreparation.getDefaultCalculatorCombo()TestPCMDataSetPreparation.getDefaultPrep()TestPCMDataSetPreparation.getMSAProvider()TestPCMDataSetPreparation.getPCMDF()TestPCMDataSetPreparation.getPCMSeqProvider()TestPCMDataSetPreparation.getPCMTargetsDF()TestPCMDataSetPreparation.getPrepCombos()TestPCMDataSetPreparation.getSmallDF()TestPCMDataSetPreparation.id()TestPCMDataSetPreparation.longMessageTestPCMDataSetPreparation.maxDiffTestPCMDataSetPreparation.run()TestPCMDataSetPreparation.setUp()TestPCMDataSetPreparation.setUpClass()TestPCMDataSetPreparation.setUpPaths()TestPCMDataSetPreparation.shortDescription()TestPCMDataSetPreparation.skipTest()TestPCMDataSetPreparation.subTest()TestPCMDataSetPreparation.tearDown()TestPCMDataSetPreparation.tearDownClass()TestPCMDataSetPreparation.testPrepCombinationsTestPCMDataSetPreparation.testPrepCombinations_00_MorganFP_ProDec_None_None_None_None_None()TestPCMDataSetPreparation.testPrepCombinations_01_MorganFP_ProDec_None_None_None_None_TopKatApplicabilityDomain()TestPCMDataSetPreparation.testPrepCombinations_02_MorganFP_ProDec_None_None_None_RepeatsFilter_None()TestPCMDataSetPreparation.testPrepCombinations_03_MorganFP_ProDec_None_None_None_RepeatsFilter_TopKatApplicabilityDomain()TestPCMDataSetPreparation.testPrepCombinations_04_MorganFP_ProDec_None_None_HighCorrelationFilter_None_None()TestPCMDataSetPreparation.testPrepCombinations_05_MorganFP_ProDec_None_None_HighCorrelationFilter_None_TopKatApplicabilityDomain()TestPCMDataSetPreparation.testPrepCombinations_06_MorganFP_ProDec_None_None_HighCorrelationFilter_RepeatsFilter_None()TestPCMDataSetPreparation.testPrepCombinations_07_MorganFP_ProDec_None_None_HighCorrelationFilter_RepeatsFilter_TopKatApplicabilityDomain()TestPCMDataSetPreparation.testPrepCombinations_08_MorganFP_ProDec_None_StandardScaler_None_None_None()TestPCMDataSetPreparation.testPrepCombinations_09_MorganFP_ProDec_None_StandardScaler_None_None_TopKatApplicabilityDomain()TestPCMDataSetPreparation.testPrepCombinations_10_MorganFP_ProDec_None_StandardScaler_None_RepeatsFilter_None()TestPCMDataSetPreparation.testPrepCombinations_11_MorganFP_ProDec_None_StandardScaler_None_RepeatsFilter_TopKatApplicabilityDomain()TestPCMDataSetPreparation.testPrepCombinations_12_MorganFP_ProDec_None_StandardScaler_HighCorrelationFilter_None_None()TestPCMDataSetPreparation.testPrepCombinations_13_MorganFP_ProDec_None_StandardScaler_HighCorrelationFilter_None_TopKatApplicabilityDomain()TestPCMDataSetPreparation.testPrepCombinations_14_MorganFP_ProDec_None_StandardScaler_HighCorrelationFilter_RepeatsFilter_None()TestPCMDataSetPreparation.testPrepCombinations_15_MorganFP_ProDec_None_StandardScaler_HighCorrelationFilter_RepeatsFilter_TopKatApplicabilityDomain()TestPCMDataSetPreparation.testPrepCombinations_16_MorganFP_ProDec_RandomSplit_None_None_None_None()TestPCMDataSetPreparation.testPrepCombinations_17_MorganFP_ProDec_RandomSplit_None_None_None_TopKatApplicabilityDomain()TestPCMDataSetPreparation.testPrepCombinations_18_MorganFP_ProDec_RandomSplit_None_None_RepeatsFilter_None()TestPCMDataSetPreparation.testPrepCombinations_19_MorganFP_ProDec_RandomSplit_None_None_RepeatsFilter_TopKatApplicabilityDomain()TestPCMDataSetPreparation.testPrepCombinations_20_MorganFP_ProDec_RandomSplit_None_HighCorrelationFilter_None_None()TestPCMDataSetPreparation.testPrepCombinations_21_MorganFP_ProDec_RandomSplit_None_HighCorrelationFilter_None_TopKatApplicabilityDomain()TestPCMDataSetPreparation.testPrepCombinations_22_MorganFP_ProDec_RandomSplit_None_HighCorrelationFilter_RepeatsFilter_None()TestPCMDataSetPreparation.testPrepCombinations_23_MorganFP_ProDec_RandomSplit_None_HighCorrelationFilter_RepeatsFilter_TopKatApplicabilityDomain()TestPCMDataSetPreparation.testPrepCombinations_24_MorganFP_ProDec_RandomSplit_StandardScaler_None_None_None()TestPCMDataSetPreparation.testPrepCombinations_25_MorganFP_ProDec_RandomSplit_StandardScaler_None_None_TopKatApplicabilityDomain()TestPCMDataSetPreparation.testPrepCombinations_26_MorganFP_ProDec_RandomSplit_StandardScaler_None_RepeatsFilter_None()TestPCMDataSetPreparation.testPrepCombinations_27_MorganFP_ProDec_RandomSplit_StandardScaler_None_RepeatsFilter_TopKatApplicabilityDomain()TestPCMDataSetPreparation.testPrepCombinations_28_MorganFP_ProDec_RandomSplit_StandardScaler_HighCorrelationFilter_None_None()TestPCMDataSetPreparation.testPrepCombinations_29_MorganFP_ProDec_RandomSplit_StandardScaler_HighCorrelationFilter_None_TopKatApplicabilityDomain()TestPCMDataSetPreparation.testPrepCombinations_30_MorganFP_ProDec_RandomSplit_StandardScaler_HighCorrelationFilter_RepeatsFilter_None()TestPCMDataSetPreparation.testPrepCombinations_31_MorganFP_ProDec_RandomSplit_StandardScaler_HighCorrelationFilter_RepeatsFilter_TopKatApplicabilityDomain()TestPCMDataSetPreparation.validate_split()
- Module contents
- qsprpred.extra.data.utils package