rdkit.Chem.MolStandardize module

Submodules

• rdkit.Chem.MolStandardize.rdMolStandardize module
  • AllowedAtomsValidation
  • CHARGE_CORRECTIONS()
  • CanonicalTautomer()
  • ChargeCorrection
    • ChargeCorrection.Charge
    • ChargeCorrection.Name
    • ChargeCorrection.Smarts
  • ChargeParent()
  • ChargeParentInPlace()
  • Cleanup()
  • CleanupInPlace()
  • CleanupParameters
    • CleanupParameters.acidbaseFile
    • CleanupParameters.doCanonical
    • CleanupParameters.fragmentFile
    • CleanupParameters.largestFragmentChooserCountHeavyAtomsOnly
    • CleanupParameters.largestFragmentChooserUseAtomCount
    • CleanupParameters.maxRestarts
    • CleanupParameters.maxTautomers
    • CleanupParameters.maxTransforms
    • CleanupParameters.normalizationsFile
    • CleanupParameters.preferOrganic
    • CleanupParameters.tautomerReassignStereo
    • CleanupParameters.tautomerRemoveBondStereo
    • CleanupParameters.tautomerRemoveIsotopicHs
    • CleanupParameters.tautomerRemoveSp3Stereo
    • CleanupParameters.tautomerTransformsFile
  • DisallowedAtomsValidation
  • DisconnectOrganometallics()
  • DisconnectOrganometallicsInPlace()
  • FragmentParent()
  • FragmentParentInPlace()
  • FragmentRemover
    • FragmentRemover.remove()
    • FragmentRemover.removeInPlace()
  • FragmentRemoverFromData()
  • FragmentValidation
  • GetV1TautomerEnumerator()
  • IsotopeParent()
  • IsotopeParentInPlace()
  • IsotopeValidation
  • LargestFragmentChooser
    • LargestFragmentChooser.choose()
    • LargestFragmentChooser.chooseInPlace()
  • MetalDisconnector
    • MetalDisconnector.Disconnect()
    • MetalDisconnector.DisconnectInPlace()
    • MetalDisconnector.MetalNof
    • MetalDisconnector.MetalNon
    • MetalDisconnector.SetMetalNof()
    • MetalDisconnector.SetMetalNon()
  • MetalDisconnectorOptions
    • MetalDisconnectorOptions.adjustCharges
    • MetalDisconnectorOptions.removeHapticDummies
    • MetalDisconnectorOptions.splitAromaticC
    • MetalDisconnectorOptions.splitGrignards
  • MolVSValidation
  • NeutralValidation
  • NoAtomValidation
  • Normalize()
  • NormalizeInPlace()
  • Normalizer
    • Normalizer.normalize()
    • Normalizer.normalizeInPlace()
  • NormalizerFromData()
  • NormalizerFromParams()
  • RDKitValidation
  • Reionize()
  • ReionizeInPlace()
  • Reionizer
    • Reionizer.reionize()
    • Reionizer.reionizeInPlace()
  • ReionizerFromData()
  • RemoveFragments()
  • RemoveFragmentsInPlace()
  • SmilesTautomerMap
    • SmilesTautomerMap.items()
    • SmilesTautomerMap.keys()
    • SmilesTautomerMap.values()
  • StandardizeSmiles()
  • StereoParent()
  • StereoParentInPlace()
  • SuperParent()
  • SuperParentInPlace()
  • Tautomer
    • Tautomer.kekulized
    • Tautomer.tautomer
  • TautomerEnumerator
    • TautomerEnumerator.Canonicalize()
    • TautomerEnumerator.Enumerate()
    • TautomerEnumerator.GetCallback()
    • TautomerEnumerator.GetMaxTautomers()
    • TautomerEnumerator.GetMaxTransforms()
    • TautomerEnumerator.GetReassignStereo()
    • TautomerEnumerator.GetRemoveBondStereo()
    • TautomerEnumerator.GetRemoveSp3Stereo()
    • TautomerEnumerator.PickCanonical()
    • TautomerEnumerator.ScoreTautomer()
    • TautomerEnumerator.SetCallback()
    • TautomerEnumerator.SetMaxTautomers()
    • TautomerEnumerator.SetMaxTransforms()
    • TautomerEnumerator.SetReassignStereo()
    • TautomerEnumerator.SetRemoveBondStereo()
    • TautomerEnumerator.SetRemoveSp3Stereo()
    • TautomerEnumerator.tautomerScoreVersion
  • TautomerEnumeratorCallback
  • TautomerEnumeratorResult
    • TautomerEnumeratorResult.modifiedAtoms
    • TautomerEnumeratorResult.modifiedBonds
    • TautomerEnumeratorResult.smiles
    • TautomerEnumeratorResult.smilesTautomerMap
    • TautomerEnumeratorResult.status
    • TautomerEnumeratorResult.tautomers
  • TautomerEnumeratorStatus
    • TautomerEnumeratorStatus.Canceled
    • TautomerEnumeratorStatus.Completed
    • TautomerEnumeratorStatus.MaxTautomersReached
    • TautomerEnumeratorStatus.MaxTransformsReached
    • TautomerEnumeratorStatus.names
    • TautomerEnumeratorStatus.values
  • TautomerParent()
  • TautomerParentInPlace()
  • Uncharger
    • Uncharger.uncharge()
    • Uncharger.unchargeInPlace()
  • UpdateParamsFromJSON()
  • ValidateSmiles()
  • ValidationMethod
    • ValidationMethod.validate()
  • map_indexing_suite_SmilesTautomerMap_entry
    • map_indexing_suite_SmilesTautomerMap_entry.data()
    • map_indexing_suite_SmilesTautomerMap_entry.key()