qsprpred.data.sources package

Subpackages

• qsprpred.data.sources.papyrus package
  • Submodules
  • qsprpred.data.sources.papyrus.papyrus_class module
    • Papyrus
      • Papyrus.DEFAULT_DIR
      • Papyrus.download()
      • Papyrus.getData()
      • Papyrus.getDataSet()
      • Papyrus.getProteinData()
  • qsprpred.data.sources.papyrus.papyrus_filter module
    • papyrus_filter()
  • qsprpred.data.sources.papyrus.tests module
    • PapyrusSourceTest
      • PapyrusSourceTest.addClassCleanup()
      • PapyrusSourceTest.addCleanup()
      • PapyrusSourceTest.addTypeEqualityFunc()
      • PapyrusSourceTest.assertAlmostEqual()
      • PapyrusSourceTest.assertCountEqual()
      • PapyrusSourceTest.assertDictEqual()
      • PapyrusSourceTest.assertEndsWith()
      • PapyrusSourceTest.assertEqual()
      • PapyrusSourceTest.assertFalse()
      • PapyrusSourceTest.assertGreater()
      • PapyrusSourceTest.assertGreaterEqual()
      • PapyrusSourceTest.assertHasAttr()
      • PapyrusSourceTest.assertIn()
      • PapyrusSourceTest.assertIs()
      • PapyrusSourceTest.assertIsInstance()
      • PapyrusSourceTest.assertIsNone()
      • PapyrusSourceTest.assertIsNot()
      • PapyrusSourceTest.assertIsNotNone()
      • PapyrusSourceTest.assertIsSubclass()
      • PapyrusSourceTest.assertLess()
      • PapyrusSourceTest.assertLessEqual()
      • PapyrusSourceTest.assertListEqual()
      • PapyrusSourceTest.assertLogs()
      • PapyrusSourceTest.assertMultiLineEqual()
      • PapyrusSourceTest.assertNoLogs()
      • PapyrusSourceTest.assertNotAlmostEqual()
      • PapyrusSourceTest.assertNotEndsWith()
      • PapyrusSourceTest.assertNotEqual()
      • PapyrusSourceTest.assertNotHasAttr()
      • PapyrusSourceTest.assertNotIn()
      • PapyrusSourceTest.assertNotIsInstance()
      • PapyrusSourceTest.assertNotIsSubclass()
      • PapyrusSourceTest.assertNotRegex()
      • PapyrusSourceTest.assertNotStartsWith()
      • PapyrusSourceTest.assertRaises()
      • PapyrusSourceTest.assertRaisesRegex()
      • PapyrusSourceTest.assertRegex()
      • PapyrusSourceTest.assertSequenceEqual()
      • PapyrusSourceTest.assertSetEqual()
      • PapyrusSourceTest.assertStartsWith()
      • PapyrusSourceTest.assertTrue()
      • PapyrusSourceTest.assertTupleEqual()
      • PapyrusSourceTest.assertWarns()
      • PapyrusSourceTest.assertWarnsRegex()
      • PapyrusSourceTest.clearGenerated()
      • PapyrusSourceTest.countTestCases()
      • PapyrusSourceTest.createLargeMultitaskDataSet()
      • PapyrusSourceTest.createLargeTestDataSet()
      • PapyrusSourceTest.createSmallTestDataSet()
      • PapyrusSourceTest.createTestDataSetFromFrame()
      • PapyrusSourceTest.debug()
      • PapyrusSourceTest.defaultTestResult()
      • PapyrusSourceTest.doClassCleanups()
      • PapyrusSourceTest.doCleanups()
      • PapyrusSourceTest.enterClassContext()
      • PapyrusSourceTest.enterContext()
      • PapyrusSourceTest.fail()
      • PapyrusSourceTest.failureException
      • PapyrusSourceTest.getAllDescriptorSets()
      • PapyrusSourceTest.getBigDF()
      • PapyrusSourceTest.getDataPrepGrid()
      • PapyrusSourceTest.getDefaultCalculatorCombo()
      • PapyrusSourceTest.getDefaultPrep()
      • PapyrusSourceTest.getPrepCombos()
      • PapyrusSourceTest.getSmallDF()
      • PapyrusSourceTest.getStorage()
      • PapyrusSourceTest.id()
      • PapyrusSourceTest.longMessage
      • PapyrusSourceTest.maxDiff
      • PapyrusSourceTest.run()
      • PapyrusSourceTest.setUp()
      • PapyrusSourceTest.setUpClass()
      • PapyrusSourceTest.setUpPaths()
      • PapyrusSourceTest.shortDescription()
      • PapyrusSourceTest.skipTest()
      • PapyrusSourceTest.subTest()
      • PapyrusSourceTest.tearDown()
      • PapyrusSourceTest.tearDownClass()
      • PapyrusSourceTest.test_papyrus_source()
  • Module contents

Submodules

qsprpred.data.sources.data_source module

class qsprpred.data.sources.data_source.DataSource

Bases: ABC

General definition of a data source. It is essentially a factory for creating MoleculeTable and QSPRDataSet instances.

abstract getData(name: str | None = None, **kwargs) → MoleculeTable

Get the molecule data from the source as a MoleculeTable.

Parameters:

• name (str, optional) – The name of the dataset.

• kwargs – Additional keyword arguments to pass to the method.

Returns:

The molecule data.

Return type:

MoleculeTable

getDataSet(target_props: list[TargetSpec | dict], name: str | None = None, **kwargs) → QSPRTable

Get the dataset from the source as a QSPRDataSet. Essentially just creates a QSPRDataSet from the MoleculeTable obtained from the getData method.

Parameters:

• target_props (list[TargetProperty | dict]) – The target properties to add.

• name (str, optional) – The name of the dataset.

• kwargs – Additional keyword arguments to pass to the getData method and the QSPRDataSet constructor.

Returns:

The dataset.

Return type:

QSPRDataSet

Module contents

class qsprpred.data.sources.DataSource

Bases: ABC

General definition of a data source. It is essentially a factory for creating MoleculeTable and QSPRDataSet instances.

abstract getData(name: str | None = None, **kwargs) → MoleculeTable

Get the molecule data from the source as a MoleculeTable.

Parameters:

• name (str, optional) – The name of the dataset.

• kwargs – Additional keyword arguments to pass to the method.

Returns:

The molecule data.

Return type:

MoleculeTable

getDataSet(target_props: list[TargetSpec | dict], name: str | None = None, **kwargs) → QSPRTable

Get the dataset from the source as a QSPRDataSet. Essentially just creates a QSPRDataSet from the MoleculeTable obtained from the getData method.

Parameters:

• target_props (list[TargetProperty | dict]) – The target properties to add.

• name (str, optional) – The name of the dataset.

• kwargs – Additional keyword arguments to pass to the getData method and the QSPRDataSet constructor.

Returns:

The dataset.

Return type:

QSPRDataSet