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