rdkit.Chem

Package rdkit :: Package Chem |
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# Package Chem

source code

    A module for molecules and stuff

    see Chem/index.html in the doc tree for documentation

Submodules | [hide private]
rdkit.Chem.AllChem: Import all RDKit chemistry modules rdkit.Chem.AtomPairs rdkit.Chem.AtomPairs.Pairs: Contains an implementation of Atom-pair fingerprints, as described in: rdkit.Chem.AtomPairs.Sheridan: Contains an implementation of Physicochemical property fingerprints, as described in: Kearsley, S. rdkit.Chem.AtomPairs.Torsions: Contains an implementation of Topological-torsion fingerprints, as described in: rdkit.Chem.AtomPairs.Utils rdkit.Chem.BRICS: Implementation of the BRICS algorithm from Degen et al. rdkit.Chem.BuildFragmentCatalog: command line utility for working with FragmentCatalogs (CASE-type analysis) rdkit.Chem.ChemUtils rdkit.Chem.ChemUtils.AlignDepict rdkit.Chem.ChemUtils.BulkTester rdkit.Chem.ChemUtils.DescriptorUtilities: Collection of utilities to be used with descriptors rdkit.Chem.ChemUtils.SDFToCSV rdkit.Chem.ChemUtils.TemplateExpand rdkit.Chem.ChemicalFeatures rdkit.Chem.ChemicalForceFields rdkit.Chem.Crippen: Atom-based calculation of LogP and MR using Crippen's approach rdkit.Chem.DSViewer: uses DSViewer to interact with molecules rdkit.Chem.Descriptors rdkit.Chem.Descriptors3D: Descriptors derived from a molecule's 3D structure rdkit.Chem.Draw rdkit.Chem.Draw.IPythonConsole rdkit.Chem.Draw.MolDrawing rdkit.Chem.Draw.MolDrawing' rdkit.Chem.Draw.SimilarityMaps rdkit.Chem.Draw.aggCanvas rdkit.Chem.Draw.cairoCanvas rdkit.Chem.Draw.canvasbase rdkit.Chem.Draw.mplCanvas rdkit.Chem.Draw.qtCanvas rdkit.Chem.Draw.rdMolDraw2D: Module containing a C++ implementation of 2D molecule drawing rdkit.Chem.Draw.spingCanvas rdkit.Chem.EState: A module for Kier and Hall's EState Descriptors rdkit.Chem.EState.AtomTypes: contains SMARTS definitions and calculators for EState atom types rdkit.Chem.EState.EState: Basic EState definitions rdkit.Chem.EState.EState_VSA: Hybrid EState-VSA descriptors (like the MOE VSA descriptors) rdkit.Chem.EState.Fingerprinter: EState fingerprinting rdkit.Chem.EnumerateStereoisomers rdkit.Chem.FastSDMolSupplier rdkit.Chem.FeatFinderCLI rdkit.Chem.FeatMaps rdkit.Chem.FeatMaps.FeatMapParser rdkit.Chem.FeatMaps.FeatMapPoint rdkit.Chem.FeatMaps.FeatMapUtils rdkit.Chem.FeatMaps.FeatMaps rdkit.Chem.Features rdkit.Chem.Features.FeatDirUtilsRD rdkit.Chem.Features.ShowFeats rdkit.Chem.FilterCatalog rdkit.Chem.Fingerprints rdkit.Chem.Fingerprints.ClusterMols: utility functionality for clustering molecules using fingerprints includes a command line app for clustering rdkit.Chem.Fingerprints.DbFpSupplier: Supplies a class for working with fingerprints from databases... rdkit.Chem.Fingerprints.FingerprintMols: utility functionality for fingerprinting sets of molecules includes a command line app for working with fingerprints and databases rdkit.Chem.Fingerprints.MolSimilarity: utility functionality for molecular similarity includes a command line app for screening databases rdkit.Chem.Fingerprints.SimilarityScreener: class definitions for similarity screening rdkit.Chem.Fraggle rdkit.Chem.Fraggle.FraggleSim: Fragmentation algorithm ----------------------- rdkit.Chem.FragmentCatalog rdkit.Chem.FragmentMatcher: exposes a class for matching fragments of molecules. rdkit.Chem.Fragments: functions to match a bunch of fragment descriptors from a file rdkit.Chem.FunctionalGroups rdkit.Chem.GraphDescriptors: Calculation of topological/topochemical descriptors. rdkit.Chem.Graphs: Python functions for manipulating molecular graphs rdkit.Chem.Lipinski: Calculation of Lipinski parameters for molecules rdkit.Chem.MACCSkeys: SMARTS definitions for the publically available MACCS keys and a MACCS fingerprinter rdkit.Chem.MCS rdkit.Chem.MolCatalog rdkit.Chem.MolDb rdkit.Chem.MolDb.FingerprintUtils rdkit.Chem.MolDb.Loader rdkit.Chem.MolDb.Loader_orig rdkit.Chem.MolDb.Loader_sa rdkit.Chem.MolKey rdkit.Chem.MolKey.InchiInfo rdkit.Chem.MolKey.MolKey rdkit.Chem.MolSurf: Exposes functionality for MOE-like approximate molecular surface area descriptors. rdkit.Chem.PandasTools: Importing pandasTools enables several features that allow for using RDKit molecules as columns of a Pandas dataframe. rdkit.Chem.PeriodicTable rdkit.Chem.PeriodicTable': periodic table data, **obsolete** rdkit.Chem.Pharm2D: module with functionality for 2D pharmacophores rdkit.Chem.Pharm2D.Generate: generation of 2D pharmacophores rdkit.Chem.Pharm2D.Gobbi_Pharm2D: Definitions for 2D Pharmacophores from: Gobbi and Poppinger, Biotech. rdkit.Chem.Pharm2D.LazyGenerator: lazy generator of 2D pharmacophore signature data rdkit.Chem.Pharm2D.Matcher: functionality for finding pharmacophore matches in molecules rdkit.Chem.Pharm2D.SigFactory: contains factory class for producing signatures rdkit.Chem.Pharm2D.Utils: utility functionality for the 2D pharmacophores code rdkit.Chem.Pharm3D rdkit.Chem.Pharm3D.EmbedLib rdkit.Chem.Pharm3D.ExcludedVolume rdkit.Chem.Pharm3D.Pharmacophore rdkit.Chem.PropertyMol rdkit.Chem.PyMol: uses pymol to interact with molecules rdkit.Chem.QED: QED stands for quantitative estimation of drug-likeness and the concept was for the first time introduced by Richard Bickerton and coworkers [1]. rdkit.Chem.Randomize rdkit.Chem.Recap: Implementation of the RECAP algorithm from Lewell et al. rdkit.Chem.ReducedGraphs rdkit.Chem.SATIS: Functionality for SATIS typing atoms rdkit.Chem.SaltRemover rdkit.Chem.Scaffolds rdkit.Chem.Scaffolds.MurckoScaffold: Generation of Murcko scaffolds from a molecule rdkit.Chem.Scaffolds.ScaffoldTree rdkit.Chem.ShowMols rdkit.Chem.SimpleEnum rdkit.Chem.SimpleEnum.Enumerator rdkit.Chem.Subshape rdkit.Chem.Subshape.BuilderUtils rdkit.Chem.Subshape.SubshapeAligner rdkit.Chem.Subshape.SubshapeBuilder rdkit.Chem.Subshape.SubshapeObjects rdkit.Chem.Suppliers rdkit.Chem.Suppliers.DbMolSupplier: Supplies a class for working with molecules from databases rdkit.Chem.Suppliers.MolSupplier: Supplies an abstract class for working with sequences of molecules rdkit.Chem.TemplateAlign rdkit.Chem.TorsionFingerprints: Torsion Fingerprints (Deviation) (TFD) According to a paper from Schulz-Gasch et al., JCIM, 52, 1499-1512 (2012). rdkit.Chem.fmcs: Actual implementation of the FMCS algorithm... rdkit.Chem.fmcs.fmcs rdkit.Chem.fmcs.fmcs': FMCS - Find Maximum Common Substructure rdkit.Chem.inchi rdkit.Chem.rdChemReactions: Module containing classes and functions for working with chemical reactions. rdkit.Chem.rdChemicalFeatures: Module containing free chemical feature functionality These are feature that are not associated with molecules. rdkit.Chem.rdDepictor: Module containing the functionality to compute 2D coordinates for a molecule rdkit.Chem.rdDistGeom: Module containing functions to compute atomic coordinates in 3D using distance geometry rdkit.Chem.rdFMCS: Module containing a C++ implementation of the FMCS algorithm rdkit.Chem.rdForceFieldHelpers: Module containing functions to handle force fields rdkit.Chem.rdMMPA: Module containing a C++ implementation of code for doing MMPA rdkit.Chem.rdMolAlign: Module containing functions to align a molecule to a second molecule rdkit.Chem.rdMolCatalog rdkit.Chem.rdMolChemicalFeatures: Module containing from chemical feature and functions to generate the rdkit.Chem.rdMolDescriptors: Module containing functions to compute molecular descriptors rdkit.Chem.rdMolHash: Module containing functions to generate a hash/key for molecules rdkit.Chem.rdMolTransforms: Module containing functions to perform 3D operations like rotate and translate conformations rdkit.Chem.rdPartialCharges: Module containing functions to set partial charges - currently Gasteiger Charges rdkit.Chem.rdRGroupDecomposition: Module containing RGroupDecomposition classes and functions. rdkit.Chem.rdReducedGraphs: Module containing functions to generate and work with reduced graphs rdkit.Chem.rdSLNParse: Module containing classes and functions for working with Sybyl line notation (SLN). rdkit.Chem.rdShapeHelpers: Module containing functions to encode and compare the shapes of molecules rdkit.Chem.rdStructChecker rdkit.Chem.rdSubstructLibrary rdkit.Chem.rdchem: Module containing the core chemistry functionality of the RDKit rdkit.Chem.rdfiltercatalog rdkit.Chem.rdfragcatalog rdkit.Chem.rdinchi rdkit.Chem.rdmolfiles: Module containing RDKit functionality for working with molecular file formats. rdkit.Chem.rdmolops: Module containing RDKit functionality for manipulating molecules. rdkit.Chem.rdqueries: Module containing RDKit functionality for querying molecules. rdkit.Chem.rdtrajectory: Module containing Trajectory and Snapshot objects

Functions | [hide private]
QuickSmartsMatch(smi, sma, unique=True, display=False) | source code
CanonSmiles(smi, useChiral=1) | source code
SupplierFromFilename(fileN, delim=`'````'`, **kwargs) | source code
FindMolChiralCenters(mol, force=True, includeUnassigned=False) >>> from rdkit import Chem >>> mol = Chem.MolFromSmiles('[C@H](Cl)(F)Br') >>> FindMolChiralCenters(mol) [(0, 'R')] >>> mol = Chem.MolFromSmiles('[C@@H](Cl)(F)Br') >>> FindMolChiralCenters(mol) [(0, 'S')] | source code
_test() | source code

Variables | [hide private]
| ADJUST_IGNOREALL = `rdkit.Chem.rdmolops.AdjustQueryWhichFlags.A`...``
| ADJUST_IGNORECHAINS = `rdkit.Chem.rdmolops.AdjustQueryWhichFlag`...``
| ADJUST_IGNOREDUMMIES = `rdkit.Chem.rdmolops.AdjustQueryWhichFla`...``
| ADJUST_IGNORENONDUMMIES = `rdkit.Chem.rdmolops.AdjustQueryWhich`...``
| ADJUST_IGNORENONE = `rdkit.Chem.rdmolops.AdjustQueryWhichFlags.`...``
| ADJUST_IGNORERINGS = `rdkit.Chem.rdmolops.AdjustQueryWhichFlags`...``
| ALLOW_CHARGE_SEPARATION = `rdkit.Chem.rdchem.ResonanceFlags.ALL`...``
| ALLOW_INCOMPLETE_OCTETS = `rdkit.Chem.rdchem.ResonanceFlags.ALL`...``
| AROMATICITY_CUSTOM = `rdkit.Chem.rdmolops.AromaticityModel.AROM`...``
| AROMATICITY_DEFAULT = `rdkit.Chem.rdmolops.AromaticityModel.ARO`...``
| AROMATICITY_RDKIT = `rdkit.Chem.rdmolops.AromaticityModel.AROMA`...``
| AROMATICITY_SIMPLE = `rdkit.Chem.rdmolops.AromaticityModel.AROM`...``
| AllProps = `rdkit.Chem.rdchem.PropertyPickleOptions.AllProps`
| AtomProps = `rdkit.Chem.rdchem.PropertyPickleOptions.AtomProps`
| BondProps = `rdkit.Chem.rdchem.PropertyPickleOptions.BondProps`
| CHI_OTHER = `rdkit.Chem.rdchem.ChiralType.CHI_OTHER`
| CHI_TETRAHEDRAL_CCW = `rdkit.Chem.rdchem.ChiralType.CHI_TETRAHE`...``
| CHI_TETRAHEDRAL_CW = `rdkit.Chem.rdchem.ChiralType.CHI_TETRAHED`...``
| CHI_UNSPECIFIED = `rdkit.Chem.rdchem.ChiralType.CHI_UNSPECIFIED`
| COMPOSITE_AND = `rdkit.Chem.rdchem.CompositeQueryType.COMPOSITE`...``
| COMPOSITE_OR = `rdkit.Chem.rdchem.CompositeQueryType.COMPOSITE_OR`
| COMPOSITE_XOR = `rdkit.Chem.rdchem.CompositeQueryType.COMPOSITE`...``
| ComputedProps = `rdkit.Chem.rdchem.PropertyPickleOptions.Comput`...``
| KEKULE_ALL = `rdkit.Chem.rdchem.ResonanceFlags.KEKULE_ALL`
| LayeredFingerprint_substructLayers = `7`
| MolProps = `rdkit.Chem.rdchem.PropertyPickleOptions.MolProps`
| NoProps = `rdkit.Chem.rdchem.PropertyPickleOptions.NoProps`
| PrivateProps = `rdkit.Chem.rdchem.PropertyPickleOptions.Private`...``
| QueryAtomData = `rdkit.Chem.rdchem.PropertyPickleOptions.QueryA`...``
| SANITIZE_ADJUSTHS = `rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE`...``
| SANITIZE_ALL = `rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_ALL`
| SANITIZE_CLEANUP = `rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_`...``
| SANITIZE_CLEANUPCHIRALITY = `rdkit.Chem.rdmolops.SanitizeFlags.`...``
| SANITIZE_FINDRADICALS = `rdkit.Chem.rdmolops.SanitizeFlags.SANI`...``
| SANITIZE_KEKULIZE = `rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE`...``
| SANITIZE_NONE = `rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_NONE`
| SANITIZE_PROPERTIES = `rdkit.Chem.rdmolops.SanitizeFlags.SANITI`...``
| SANITIZE_SETAROMATICITY = `rdkit.Chem.rdmolops.SanitizeFlags.SA`...``
| SANITIZE_SETCONJUGATION = `rdkit.Chem.rdmolops.SanitizeFlags.SA`...``
| SANITIZE_SETHYBRIDIZATION = `rdkit.Chem.rdmolops.SanitizeFlags.`...``
| SANITIZE_SYMMRINGS = `rdkit.Chem.rdmolops.SanitizeFlags.SANITIZ`...``
| UNCONSTRAINED_ANIONS = `rdkit.Chem.rdchem.ResonanceFlags.UNCONS`...``
| UNCONSTRAINED_CATIONS = `rdkit.Chem.rdchem.ResonanceFlags.UNCON`...``
| __package__ = ``'``rdkit.Chem``'``

Imports: rdBase, RDConfig, DataStructs, rdGeometry, pyPeriodicTable, rdchem, _HasSubstructMatchStr, MolToInchi, InchiToInchiKey, MolFromInchi, MolToInchiAndAuxInfo, InchiReadWriteError, INCHI_AVAILABLE, AddHs, AddRecursiveQuery, AdjustQueryParameters, AdjustQueryProperties, AdjustQueryWhichFlags, AromaticityModel, AssignAtomChiralTagsFromStructure, AssignRadicals, AssignStereochemistry, Atom, AtomMonomerInfo, AtomMonomerType, AtomPDBResidueInfo, Bond, BondDir, BondStereo, BondType, CanonicalRankAtoms, CanonicalRankAtomsInFragment, ChiralType, Cleanup, CombineMols, CompositeQueryType, Conformer, DeleteSubstructs, DetectBondStereoChemistry, DetectBondStereochemistry, EditableMol, FastFindRings, FindAllPathsOfLengthN, FindAllSubgraphsOfLengthMToN, FindAllSubgraphsOfLengthN, FindAtomEnvironmentOfRadiusN, FindPotentialStereoBonds, FindUniqueSubgraphsOfLengthN, ForwardSDMolSupplier, FragmentOnBRICSBonds, FragmentOnBonds, FragmentOnSomeBonds, Get3DDistanceMatrix, GetAdjacencyMatrix, GetAtomAlias, GetAtomRLabel, GetAtomValue, GetDefaultPickleProperties, GetDistanceMatrix, GetFormalCharge, GetMolFrags, GetPeriodicTable, GetSSSR, GetShortestPath, GetSupplementalSmilesLabel, GetSymmSSSR, HybridizationType, Kekulize, LayeredFingerprint, LogErrorMsg, LogWarningMsg, MergeQueryHs, Mol, MolAddRecursiveQueries, MolBundle, MolFragmentToSmiles, MolFromFASTA, MolFromHELM, MolFromMol2Block, MolFromMol2File, MolFromMolBlock, MolFromMolFile, MolFromPDBBlock, MolFromPDBFile, MolFromSequence, MolFromSmarts, MolFromSmiles, MolFromTPLBlock, MolFromTPLFile, MolToFASTA, MolToHELM, MolToMolBlock, MolToMolFile, MolToPDBBlock, MolToPDBFile, MolToSVG, MolToSequence, MolToSmarts, MolToSmiles, MolToTPLBlock, MolToTPLFile, MurckoDecompose, PDBWriter, ParseMolQueryDefFile, PathToSubmol, PatternFingerprint, PeriodicTable, PropertyPickleOptions, QueryAtom, QueryBond, RDKFingerprint, RWMol, RemoveHs, RemoveStereochemistry, RenumberAtoms, ReplaceCore, ReplaceSidechains, ReplaceSubstructs, ResonanceFlags, ResonanceMolSupplier, RingInfo, SDMolSupplier, SDWriter, SanitizeFlags, SanitizeMol, SetAromaticity, SetAtomAlias, SetAtomRLabel, SetAtomValue, SetConjugation, SetDefaultPickleProperties, SetHybridization, SetSupplementalSmilesLabel, SmilesMolSupplier, SmilesMolSupplierFromText, SmilesParserParams, SmilesWriter, SplitMolByPDBChainId, SplitMolByPDBResidues, TDTMolSupplier, TDTWriter, UnfoldedRDKFingerprintCountBased, WedgeMolBonds, WrapLogs, inchi, rdinchi, rdmolfiles, rdmolops, tossit

Function Details | [hide private]

### FindMolChiralCenters(mol, force=True, includeUnassigned=False) | source code
    >>> from rdkit import Chem
    >>> mol = Chem.MolFromSmiles('[C@H](Cl)(F)Br')
    >>> FindMolChiralCenters(mol)
    [(0, 'R')]
    >>> mol = Chem.MolFromSmiles('[C@@H](Cl)(F)Br')
    >>> FindMolChiralCenters(mol)
    [(0, 'S')]

    >>> FindMolChiralCenters(Chem.MolFromSmiles('CCC'))
    []

    By default unassigned stereo centers are not reported:
    >>> mol = Chem.MolFromSmiles('C[C@H](F)C(F)(Cl)Br')
    >>> FindMolChiralCenters(mol,force=True)
    [(1, 'S')]

    but this can be changed:
    >>> FindMolChiralCenters(mol,force=True,includeUnassigned=True)
    [(1, 'S'), (3, '?')]

    The handling of unassigned stereocenters for dependent stereochemistry is not correct:
    >>> Chem.FindMolChiralCenters(Chem.MolFromSmiles('C1CC(C)C(C)C(C)C1'),includeUnassigned=True)
    [(2, '?'), (6, '?')]
    >>> Chem.FindMolChiralCenters(Chem.MolFromSmiles('C1C[C@H](C)C(C)[C@H](C)C1'),includeUnassigned=True)
    [(2, 'S'), (4, '?'), (6, 'R')]

Variables Details | [hide private]

  ### ADJUST_IGNOREALL Value:
      rdkit.Chem.rdmolops.AdjustQueryWhichFlags.ADJUST_IGNOREALL

  ### ADJUST_IGNORECHAINS Value:
      rdkit.Chem.rdmolops.AdjustQueryWhichFlags.ADJUST_IGNORECHAINS

  ### ADJUST_IGNOREDUMMIES Value:
      rdkit.Chem.rdmolops.AdjustQueryWhichFlags.ADJUST_IGNOREDUMMIES

  ### ADJUST_IGNORENONDUMMIES Value:
      rdkit.Chem.rdmolops.AdjustQueryWhichFlags.ADJUST_IGNORENONDUMMIES

  ### ADJUST_IGNORENONE Value:
      rdkit.Chem.rdmolops.AdjustQueryWhichFlags.ADJUST_IGNORENONE

  ### ADJUST_IGNORERINGS Value:
      rdkit.Chem.rdmolops.AdjustQueryWhichFlags.ADJUST_IGNORERINGS

  ### ALLOW_CHARGE_SEPARATION Value:
      rdkit.Chem.rdchem.ResonanceFlags.ALLOW_CHARGE_SEPARATION

  ### ALLOW_INCOMPLETE_OCTETS Value:
      rdkit.Chem.rdchem.ResonanceFlags.ALLOW_INCOMPLETE_OCTETS

  ### AROMATICITY_CUSTOM Value:
      rdkit.Chem.rdmolops.AromaticityModel.AROMATICITY_CUSTOM

  ### AROMATICITY_DEFAULT Value:
      rdkit.Chem.rdmolops.AromaticityModel.AROMATICITY_DEFAULT

  ### AROMATICITY_RDKIT Value:
      rdkit.Chem.rdmolops.AromaticityModel.AROMATICITY_RDKIT

  ### AROMATICITY_SIMPLE Value:
      rdkit.Chem.rdmolops.AromaticityModel.AROMATICITY_SIMPLE

  ### CHI_TETRAHEDRAL_CCW Value:
      rdkit.Chem.rdchem.ChiralType.CHI_TETRAHEDRAL_CCW

  ### CHI_TETRAHEDRAL_CW Value:
      rdkit.Chem.rdchem.ChiralType.CHI_TETRAHEDRAL_CW

  ### COMPOSITE_AND Value:
      rdkit.Chem.rdchem.CompositeQueryType.COMPOSITE_AND

  ### COMPOSITE_XOR Value:
      rdkit.Chem.rdchem.CompositeQueryType.COMPOSITE_XOR

  ### ComputedProps Value:
      rdkit.Chem.rdchem.PropertyPickleOptions.ComputedProps

  ### PrivateProps Value:
      rdkit.Chem.rdchem.PropertyPickleOptions.PrivateProps

  ### QueryAtomData Value:
      rdkit.Chem.rdchem.PropertyPickleOptions.QueryAtomData

  ### SANITIZE_ADJUSTHS Value:
      rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_ADJUSTHS

  ### SANITIZE_CLEANUP Value:
      rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_CLEANUP

  ### SANITIZE_CLEANUPCHIRALITY Value:
      rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_CLEANUPCHIRALITY

  ### SANITIZE_FINDRADICALS Value:
      rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_FINDRADICALS

  ### SANITIZE_KEKULIZE Value:
      rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_KEKULIZE

  ### SANITIZE_PROPERTIES Value:
      rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_PROPERTIES

  ### SANITIZE_SETAROMATICITY Value:
      rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_SETAROMATICITY

  ### SANITIZE_SETCONJUGATION Value:
      rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_SETCONJUGATION

  ### SANITIZE_SETHYBRIDIZATION Value:
      rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_SETHYBRIDIZATION

  ### SANITIZE_SYMMRINGS Value:
      rdkit.Chem.rdmolops.SanitizeFlags.SANITIZE_SYMMRINGS

  ### UNCONSTRAINED_ANIONS Value:
      rdkit.Chem.rdchem.ResonanceFlags.UNCONSTRAINED_ANIONS

  ### UNCONSTRAINED_CATIONS Value:
      rdkit.Chem.rdchem.ResonanceFlags.UNCONSTRAINED_CATIONS