rdkit.Chem.MolStandardize module¶
Submodules¶
- rdkit.Chem.MolStandardize.rdMolStandardize module
AllowedAtomsValidationCHARGE_CORRECTIONS()CanonicalTautomer()ChargeCorrectionChargeParent()ChargeParentInPlace()Cleanup()CleanupInPlace()CleanupParametersCleanupParameters.acidbaseFileCleanupParameters.doCanonicalCleanupParameters.fragmentFileCleanupParameters.largestFragmentChooserCountHeavyAtomsOnlyCleanupParameters.largestFragmentChooserUseAtomCountCleanupParameters.maxRestartsCleanupParameters.maxTautomersCleanupParameters.maxTransformsCleanupParameters.normalizationsFileCleanupParameters.preferOrganicCleanupParameters.tautomerReassignStereoCleanupParameters.tautomerRemoveBondStereoCleanupParameters.tautomerRemoveIsotopicHsCleanupParameters.tautomerRemoveSp3StereoCleanupParameters.tautomerTransformsFile
DisallowedAtomsValidationDisallowedRadicalValidationDisconnectOrganometallics()DisconnectOrganometallicsInPlace()FeaturesValidationFragmentParent()FragmentParentInPlace()FragmentRemoverFragmentRemoverFromData()FragmentValidationGetDefaultTautomerScoreSubstructs()GetV1TautomerEnumerator()Is2DValidationIsotopeParent()IsotopeParentInPlace()IsotopeValidationLargestFragmentChooserLayout2DValidationMOL_SPTR_VECTMetalDisconnectorMetalDisconnectorOptionsMolVSValidationNeutralValidationNoAtomValidationNormalize()NormalizeInPlace()NormalizerNormalizerFromData()NormalizerFromParams()PipelinePipelineLogPipelineLogEntryPipelineOptionsPipelineOptions.allowAromaticBondTypePipelineOptions.allowAtomBondClashExemptionPipelineOptions.allowDativeBondTypePipelineOptions.allowEmptyMoleculesPipelineOptions.allowEnhancedStereoPipelineOptions.allowLongBondsInRingsPipelineOptions.atomClashLimitPipelineOptions.bondLengthLimitPipelineOptions.is2DZeroThresholdPipelineOptions.metalNofPipelineOptions.metalNonPipelineOptions.minMedianBondLengthPipelineOptions.normalizerDataPipelineOptions.normalizerMaxRestartsPipelineOptions.outputV2000PipelineOptions.reportAllFailuresPipelineOptions.scaledMedianBondLengthPipelineOptions.strictParsing
PipelineResultPipelineStagePipelineStatusPipelineStatus.BASIC_VALIDATION_ERRORPipelineStatus.CHARGE_STANDARDIZATION_ERRORPipelineStatus.FEATURES_VALIDATION_ERRORPipelineStatus.FRAGMENTS_REMOVEDPipelineStatus.FRAGMENT_STANDARDIZATION_ERRORPipelineStatus.INPUT_ERRORPipelineStatus.IS2D_VALIDATION_ERRORPipelineStatus.LAYOUT2D_VALIDATION_ERRORPipelineStatus.METALS_DISCONNECTEDPipelineStatus.METAL_STANDARDIZATION_ERRORPipelineStatus.NORMALIZATION_APPLIEDPipelineStatus.NORMALIZER_STANDARDIZATION_ERRORPipelineStatus.NO_EVENTPipelineStatus.OUTPUT_ERRORPipelineStatus.PIPELINE_ERRORPipelineStatus.PREPARE_FOR_STANDARDIZATION_ERRORPipelineStatus.PREPARE_FOR_VALIDATION_ERRORPipelineStatus.PROTONATION_CHANGEDPipelineStatus.STANDARDIZATION_ERRORPipelineStatus.STEREO_VALIDATION_ERRORPipelineStatus.STRUCTURE_MODIFICATIONPipelineStatus.VALIDATION_ERRORPipelineStatus.namesPipelineStatus.values
RDKitValidationReionize()ReionizeInPlace()ReionizerReionizerFromData()RemoveFragments()RemoveFragmentsInPlace()ScoreHeteroHs()ScoreRings()ScoreSubstructs()SmilesTautomerMapStandardizeSmiles()StereoParent()StereoParentInPlace()StereoValidationSubstructTermSubstructTermVectorSuperParent()SuperParentInPlace()TautomerTautomerEnumeratorTautomerEnumerator.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
TautomerEnumeratorCallbackTautomerEnumeratorResultTautomerEnumeratorStatusTautomerParent()TautomerParentInPlace()UnchargerUpdateParamsFromJSON()ValidateSmiles()ValidationMethodmap_indexing_suite_SmilesTautomerMap_entry
