RDKit
Open-source cheminformatics and machine learning.
Class Index
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  a  
DefaultTorsionBondSmarts (RDKit::MMFF::Tools)    IsotopeValidation (RDKit::MolStandardize)    MolSanitizeException (RDKit)    RxnSanitizeException (RDKit)   
DefaultTorsionBondSmarts (RDKit::UFF::Tools)    streambuf::istream (boost_adaptbx::python)    MolStackElem (RDKit::Canon)   
  s  
AcidBaseCatalogEntry (RDKit::MolStandardize)    DepictException (RDDepict)   
  j  
MolStackUnion (RDKit::Canon)   
AcidBaseCatalogParams (RDKit::MolStandardize)    Dict (RDKit)    MolSupplier (RDKit)    ScaffoldNetwork (RDKit::ScaffoldNetwork)   
AdditionalOutput (RDKit)    DisallowedAtomsValidation (RDKit::MolStandardize)    JSONParseParameters (RDKit::MolInterchange)    MolVSValidation (RDKit::MolStandardize)    ScaffoldNetworkParams (RDKit::ScaffoldNetwork)   
AdjustQueryParameters (RDKit::MolOps)    DiscreteDistMat (RDKit)   
  k  
MolVSValidations (RDKit::MolStandardize)    SDM (RDKit::MolAlign)   
AllowedAtomsValidation (RDKit::MolStandardize)    DiscreteValueVect (RDKit)    MolWriter (RDKit)    SDMolSupplier (RDKit)   
And (RDKit::FilterMatchOps)    DistanceConstraintContrib (ForceFields::MMFF)    KekulizeException (RDKit)    MorganArguments (RDKit::MorganFingerprint)    SDWriter (RDKit)   
AndQuery (Queries)    DistanceConstraintContrib (ForceFields::UFF)    KeyErrorException    MorganAtomEnv (RDKit::MorganFingerprint)    Seed (RDKit::FMCS)   
AngleBendContrib (ForceFields::MMFF)    DistPicker (RDPickers)    SubstructureCache::KeyNumericMetrics (RDKit::FMCS)    MorganAtomInvGenerator (RDKit::MorganFingerprint)    SeedSet (RDKit::FMCS)   
AngleBendContrib (ForceFields::UFF)    DistViolationContrib (DistGeom)   
  l  
MorganBondInvGenerator (RDKit::MorganFingerprint)    SetQuery (Queries)   
AngleConstraintContrib (ForceFields::MMFF)    DrawColour (RDKit)    MorganEnvGenerator (RDKit::MorganFingerprint)    SLNParseException (RDKit)   
AngleConstraintContrib (ForceFields::UFF)    DuplicatedSeedCache (RDKit::FMCS)    LAP (RDKit::MolAlign)    MorganFeatureAtomInvGenerator (RDKit::MorganFingerprint)    SmartsMatcher (RDKit)   
argless (Rankers)   
  e  
larger_of (RDKit)    MultiFPBReader (RDKit)    SmilesMolSupplier (RDKit)   
AromaticAtomIterator_ (RDKit)    LargestFragmentChooser::Largest (RDKit::MolStandardize)    MultiMolDraw2D (RDKit)    SmilesParseException (RDKit)   
Atom (RDKit)    EleContrib (ForceFields::MMFF)    LargestFragmentChooser (RDKit::MolStandardize)   
  n  
SmilesParserParams (RDKit)   
AtomCompareFunctor (RDKit::Canon)    EmbeddedAtom (RDDepict)    LeaderPicker (RDPickers)    SmilesWriter (RDKit)   
AtomEnvironment (RDKit)    EmbeddedFrag (RDDepict)    LeaderPickerState (RDPickers)    Neighbourhood (RDKit::StructureCheck)    Snapshot (RDKit)   
AtomEnvironmentGenerator (RDKit)    EmbedParameters (RDKit::DGeomHelpers)    LessEqualQuery (Queries)    NetworkEdge (RDKit::ScaffoldNetwork)    SparseBitVect   
atomicData (RDKit)    EnumerateLibrary (RDKit)    LessQuery (Queries)    NeutralValidation (RDKit::MolStandardize)    SparseIntVect (RDKit)   
AtomicParams (ForceFields::UFF)    EnumerateLibraryBase (RDKit)    Ligand (RDKit::StructureCheck)    NewBond (RDKit::FMCS)    SpecialChiralityAtomCompareFunctor (RDKit::Canon)   
AtomInvariantsGenerator (RDKit)    EnumerationParams (RDKit)    LocaleSwitcher (RDKit::Utils)    NoAtomValidation (RDKit::MolStandardize)    SpecialSymmetryAtomCompareFunctor (RDKit::Canon)   
AtomIterator_ (RDKit)    EnumerationStrategyBase (RDKit)    ltDouble (RDKit)    Normalizer (RDKit::MolStandardize)    SquareMatrix (RDNumeric)   
AtomKekulizeException (RDKit)    EnumerationStrategyException (RDKit)   
  m  
Not (RDKit::FilterMatchOps)    ss_matcher (RDKit::MorganFingerprints)   
AtomMonomerInfo (RDKit)    EqualityQuery (Queries)   
  o  
StereoGroup (RDKit)   
AtomPairArguments (RDKit::AtomPair)    EvenSamplePairsStrategy (RDKit)    MatchingAtomIterator_ (RDKit)    streambuf (boost_adaptbx::python)   
AtomPairAtomEnv (RDKit::AtomPair)    ExclusionList (RDKit)    Matrix (RDNumeric)    O3A (RDKit::MolAlign)    streambuf_capsule (boost_adaptbx::python)   
AtomPairAtomInvGenerator (RDKit::AtomPair)    ExecStatistics (RDKit::FMCS)    MaximumCommonSubgraph (RDKit::FMCS)    O3AConstraint (RDKit::MolAlign)    StretchBendContrib (ForceFields::MMFF)   
AtomPairEnvGenerator (RDKit::AtomPair)    ExplicitBitVect    MaxMinPicker (RDPickers)    O3AConstraintVect (RDKit::MolAlign)    StringRect (RDKit)   
AtomPDBResidueInfo (RDKit)    ExplicitFeature (RDFeatures)    MaxMinPickInfo (RDPickers)    O3AFuncData (RDKit::MolAlign)    StructChecker (RDKit::StructureCheck)   
AtomRingQuery (RDKit)   
  f  
MCSAtomCompareParameters (RDKit)    OopBendContrib (ForceFields::MMFF)    StructCheckerOptions (RDKit::StructureCheck)   
AtomSanitizeException (RDKit)    MCSBondCompareParameters (RDKit)    Or (RDKit::FilterMatchOps)    StructCheckTautomer (RDKit::StructureCheck)   
AtomValenceException (RDKit)    FeatureFileParseException (RDKit)    MCSParameters (RDKit)    OrQuery (Queries)    SubstanceGroup (RDKit)   
SubstanceGroup::AttachPoint (RDKit)    FileParseException (RDKit)    MCSProgressData (RDKit)    streambuf::ostream (boost_adaptbx::python)    SubstanceGroupException (RDKit)   
AttribType (RDKit::SLNParse)    FilterCatalog (RDKit)    MCSResult (RDKit)    ostream (boost_adaptbx::python)    SubstructLibrary (RDKit)   
AugmentedAtom (RDKit::StructureCheck)    FilterCatalogEntry (RDKit)    MetalDisconnector (RDKit::MolStandardize)   
  p  
SubstructMatchParameters (RDKit)   
  b  
FilterCatalogParams (RDKit)    MetricMatrixCalc (RDDataManip)    SubstructureCache (RDKit::FMCS)   
FilterData_t (RDKit)    MHFPEncoder (RDKit::MHFPFingerprints)    Dict::Pair (RDKit)    SymmMatrix (RDNumeric)   
BadFileException (RDKit)    FilterHierarchyMatcher (RDKit)    MMFFAngle (ForceFields::MMFF)    pairGreater (Rankers)   
  t  
BitCorrMatGenerator (RDInfoTheory)    FilterMatch (RDKit)    MMFFAngleCollection (ForceFields::MMFF)    pairLess (Rankers)   
BitVect    FilterMatcherBase (RDKit)    MMFFAromCollection (ForceFields::MMFF)    ParamCollection (ForceFields::UFF)    Target (RDKit::FMCS)   
Bond (RDKit)    FilterProperty_t (RDKit)    MMFFAtomProperties (RDKit::MMFF)    PathEntry (RDKit::StructureCheck)    TargetMatch (RDKit::FMCS)   
bondholder (RDKit::Canon)    FingerprintArguments (RDKit)    MMFFBndkCollection (ForceFields::MMFF)    PatternHolder (RDKit)    TArray2D (RDKit::FMCS)   
BondInvariantsGenerator (RDKit)    FingerprintGenerator (RDKit)    MMFFBond (ForceFields::MMFF)    PDBMolSupplier (RDKit)    TautomerCatalogEntry (RDKit::MolStandardize)   
BondIterator_ (RDKit)    ForceField (ForceFields)    MMFFBondCollection (ForceFields::MMFF)    PDBWriter (RDKit)    TautomerCatalogParams (RDKit::MolStandardize)   
BondStretchContrib (ForceFields::MMFF)    ForceFieldContrib (ForceFields)    MMFFChg (ForceFields::MMFF)    PeriodicTable (RDKit)    TautomerEnumerator (RDKit::MolStandardize)   
BondStretchContrib (ForceFields::UFF)    ForwardSDMolSupplier (RDKit)    MMFFChgCollection (ForceFields::MMFF)    Point (RDGeom)    TautomerTransform (RDKit::MolStandardize)   
BoundsMatrix (DistGeom)    FourthDimContrib (DistGeom)    MMFFCovRadPauEle (ForceFields::MMFF)    Point2D (RDGeom)    TDTMolSupplier (RDKit)   
  c  
FPBReader (RDKit)    MMFFCovRadPauEleCollection (ForceFields::MMFF)    Point3D (RDGeom)    TDTWriter (RDKit)   
FPHolderBase (RDKit)    MMFFDef (ForceFields::MMFF)    PointND (RDGeom)    DuplicatedSeedCache::TKey (RDKit::FMCS)   
CachedMolHolder (RDKit)    FragCatalogEntry (RDKit)    MMFFDefCollection (ForceFields::MMFF)    PositionConstraintContrib (ForceFields::MMFF)    TopologicalTorsionArguments (RDKit::TopologicalTorsion)   
CachedSmilesMolHolder (RDKit)    FragCatGenerator (RDKit)    MMFFDfsbCollection (ForceFields::MMFF)    PositionConstraintContrib (ForceFields::UFF)    TopologicalTorsionAtomEnv (RDKit::TopologicalTorsion)   
CachedTrustedSmilesMolHolder (RDKit)    FragCatParams (RDKit)    MMFFHerschbachLaurie (ForceFields::MMFF)    Normalizer::Product (RDKit::MolStandardize)    TopologicalTorsionEnvGenerator (RDKit::TopologicalTorsion)   
canon_atom (RDKit::Canon)    FragFPGenerator (RDKit)    MMFFHerschbachLaurieCollection (ForceFields::MMFF)    Properties (RDKit::Descriptors)    TorsionAngleContrib (ForceFields::UFF)   
CartesianProductStrategy (RDKit)    FragmentCatalogEntry (RDKit::MolStandardize)    MMFFMolProperties (RDKit::MMFF)    PropertyFunctor (RDKit::Descriptors)    TorsionAngleContrib (ForceFields::MMFF)   
Catalog (RDCatalog)    FragmentCatalogParams (RDKit::MolStandardize)    MMFFOop (ForceFields::MMFF)    PySequenceHolder    TorsionAngleContribM6 (ForceFields::CrystalFF)   
CatalogEntry (RDCatalog)    FragmenterBondType (RDKit::MolFragmenter)    MMFFOopCollection (ForceFields::MMFF)   
  q  
TorsionConstraintContrib (ForceFields::MMFF)   
CatalogParams (RDCatalog)    FragmentRemover (RDKit::MolStandardize)    MMFFPBCI (ForceFields::MMFF)    TorsionConstraintContrib (ForceFields::UFF)   
ChargeCorrection (RDKit::MolStandardize)    FragmentValidation (RDKit::MolStandardize)    MMFFPBCICollection (ForceFields::MMFF)    Query (Queries)    Trajectory (RDKit)   
ChargeFix (RDKit::StructureCheck)    FreeChemicalFeature (ChemicalFeatures)    MMFFProp (ForceFields::MMFF)    QueryAtom (RDKit)    Transform2D (RDGeom)   
charptr_functor (RDKit)   
  g  
MMFFPropCollection (ForceFields::MMFF)    QueryAtomIterator_ (RDKit)    Transform3D (RDGeom)   
ChemicalFeature (ChemicalFeatures)    MMFFStbn (ForceFields::MMFF)    QueryBond (RDKit)    TransformCatalogEntry (RDKit::MolStandardize)   
ChemicalReaction (RDKit)    GasteigerParams (RDKit)    MMFFStbnCollection (ForceFields::MMFF)   
  r  
TransformCatalogParams (RDKit::MolStandardize)   
ChemicalReactionException (RDKit)    Graph (RDKit::FMCS)    MMFFTor (ForceFields::MMFF)   
  u  
ChemicalReactionParserException (RDKit)    GreaterEqualQuery (Queries)    MMFFTorCollection (ForceFields::MMFF)    RandomSampleAllBBsStrategy (RDKit)   
ChiralAtomCompareFunctor (RDKit::Canon)    GreaterQuery (Queries)    MMFFVdW (ForceFields::MMFF)    RandomSampleStrategy (RDKit)    UFFAngle (ForceFields::UFF)   
ChiralSet (DistGeom)    Grid3D (RDGeom)    MMFFVdWCollection (ForceFields::MMFF)    RangeQuery (Queries)    UFFBond (ForceFields::UFF)   
ChiralViolationContrib (DistGeom)    GridException (RDGeom)    MMFFVdWRijstarEps (ForceFields::MMFF)    RDAny (RDKit)    UFFInv (ForceFields::UFF)   
CleanupParameters (RDKit::MolStandardize)    gtIIPair (RDDepict)    MolAlignException (RDKit::MolAlign)    RDKitFPArguments (RDKit::RDKitFP)    UFFTor (ForceFields::UFF)   
Composition2N (RDKit::FMCS)   
  h  
MolBundle (RDKit)    RDKitFPAtomEnv (RDKit::RDKitFP)    UFFVdW (ForceFields::UFF)   
Conformer (RDKit)    MolCatalogEntry (RDKit)    RDKitFPAtomInvGenerator (RDKit::RDKitFP)    Uncharger (RDKit::MolStandardize)   
ConformerException (RDKit)    SubstructureCache::HashKey (RDKit::FMCS)    MolCatalogParams (RDKit)    RDKitFPEnvGenerator (RDKit::RDKitFP)    UniformGrid3D (RDGeom)   
ConrecSegment (conrec)    HashSet (RDKit::MolHash)    MolChemicalFeature (RDKit)    RDKitValidation (RDKit::MolStandardize)    UnimplementedFPException (RDKit)   
ConstBondIterator_ (RDKit)    HasPropQuery (RDKit)    MolChemicalFeatureDef (RDKit)    rdLogger (boost::logging)   
  v  
ContourParams (RDKit::MolDraw2DUtils)    HasPropWithValueQuery (RDKit)    MolChemicalFeatureFactory (RDKit)    RDProps (RDKit)   
CrippenParamCollection (RDKit::Descriptors)    HasPropWithValueQuery< TargetPtr, ExplicitBitVect > (RDKit)    MolData3Ddescriptors    RDValue (RDKit)    ValidationErrorInfo (RDKit::MolStandardize)   
CrippenParams (RDKit::Descriptors)    HasPropWithValueQuery< TargetPtr, std::string > (RDKit)    MolDraw2D (RDKit)    ReactionFingerprintParams (RDKit)    ValidationMethod (RDKit::MolStandardize)   
CrystalFFDetails (ForceFields::CrystalFF)    HeteroatomIterator_ (RDKit)    MolDraw2DCairo (RDKit)    ReactionPickler (RDKit)    Value (RDKit::RDTypeTag::detail)   
SubstanceGroup::CState (RDKit)    HierarchCatalog (RDCatalog)    MolDraw2DQt (RDKit)    ReactionPicklerException (RDKit)    ValueErrorException   
CustomPropHandler (RDKit)    HierarchicalClusterPicker (RDPickers)    MolDraw2DSVG (RDKit)    RecursiveStructureQuery (RDKit)    VdWContrib (ForceFields::MMFF)   
CXXAtomIterator::CXXAtomIter (RDKit)   
  i  
MolDraw2Dwx (RDKit)    Reionizer (RDKit::MolStandardize)    vdWContrib (ForceFields::UFF)   
CXXAtomIterator (RDKit)    MolDrawOptions (RDKit)    RemoveHsParameters (RDKit::MolOps)    Vector (RDNumeric)   
CXXBondIterator::CXXBondIter (RDKit)    ImplicitFeature (RDFeatures)    MolFileUnhandledFeatureException (RDKit)    ResonanceMolSupplier (RDKit)    HierarchCatalog::vertex_entry_t (RDCatalog)   
CXXBondIterator (RDKit)    IncEntry (RDKit::StructureCheck)    MolFragment (RDKit::FMCS)    RGroupDecomposition (RDKit)   
  x  
  d  
IndexErrorException    MolHistogram (RDKit::MolAlign)    RGroupDecompositionParameters (RDKit)   
InfoBitRanker (RDInfoTheory)    MolHolder (RDKit)    RingInfo (RDKit)    XOrQuery (Queries)   
Data3Ddescriptors    Int2Type (Queries)    MolHolderBase (RDKit)    RingMatchTableSet (RDKit::FMCS)   
DatastructsException    Invariant (Invar)    MolPickler (RDKit)    ROMol (RDKit)   
DataStructsExplicitBitVecPropHandler (RDKit)    InversionContrib (ForceFields::UFF)    MolPicklerException (RDKit)    RWMol (RDKit)   
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