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Class Hierarchy
This inheritance list is sorted roughly, but not completely, alphabetically:

RDKit::Abbreviations::AbbreviationDefinition |
RDKit::Abbreviations::AbbreviationMatch |
RDKit::AdditionalOutput |
RDKit::MolOps::AdjustQueryParameters | Parameters controlling the behavior of MolOps::adjustQueryProperties
ForceFields::AngleConstraintContribsParams |
RDKit::AromaticAtomIterator_< Atom_, Mol_ > | Iterate over aromatic atoms, this is bidirectional
RDKit::Canon::AtomCompareFunctor |
RDKit::atomicData |
ForceFields::UFF::AtomicParams | Class to store atomic parameters for the Universal Force Field
RDKit::AtomIterator_< Atom_, Mol_ > | A general random access iterator
RDKit::AtomMonomerInfo | The abstract base class for atom-level monomer info
RDKit::AtomPDBResidueInfo | Captures atom-level information about peptide residues
RDKit::MolDraw2D_detail::AtomSymbol |
RDKit::SubstanceGroup::AttachPoint |
RDKit::SLNParse::AttribType |
RDKit::StructureCheck::AugmentedAtom |
std::basic_streambuf |
boost_adaptbx::python::streambuf | A stream buffer getting data from and putting data into a Python file object
RDInfoTheory::BitCorrMatGenerator |
BitVect | Abstract base class for storing BitVectors
ExplicitBitVect | Class for bit vectors that are densely occupied
SparseBitVect | Class for bit vectors that are sparsely occupied
RDKit::Canon::bondholder |
RDKit::BondIterator_ | Iterator for a molecule's bonds, currently BiDirectional, but it theoretically ought to be RandomAccess
RDKit::Chirality::BondWedgingParameters |
RDKit::Canon::canon_atom |
RDKit::CartesianProduct | Iterate through all possible permutations of the rgroups
RDCatalog::Catalog< entryType, paramType > | Abstract base class for a catalog object
RDCatalog::HierarchCatalog< entryType, paramType, orderType > | A Catalog with a hierarchical structure
RDKit::FilterCatalog |
RDCatalog::CatalogEntry | Abstract base class to be used to represent an entry in a Catalog
RDKit::FilterCatalogEntry |
RDKit::FragCatalogEntry |
RDKit::MolCatalogEntry | This class is used to store ROMol objects in a MolCatalog
RDKit::MolStandardize::AcidBaseCatalogEntry |
RDKit::MolStandardize::FragmentCatalogEntry |
RDKit::MolStandardize::TautomerCatalogEntry |
RDKit::MolStandardize::TransformCatalogEntry |
RDCatalog::CatalogParams | Abstract base class for the container used to create a catalog
RDKit::FilterCatalogParams |
RDKit::FragCatParams | Container for user parameters used to create a fragment catalog
RDKit::MolCatalogParams | Container for user parameters used to create a mol catalog
RDKit::MolStandardize::AcidBaseCatalogParams |
RDKit::MolStandardize::FragmentCatalogParams |
RDKit::MolStandardize::TautomerCatalogParams |
RDKit::MolStandardize::TransformCatalogParams |
RDKit::v2::CDXMLParser::CDXMLParserParams |
RDKit::MolStandardize::ChargeCorrection |
RDKit::StructureCheck::ChargeFix |
RDKit::charptr_functor | Functor for comparing two strings
ChemicalFeatures::ChemicalFeature | Abstract base class for chemical feature
ChemicalFeatures::FreeChemicalFeature |
RDKit::MolChemicalFeature |
RDKit::Canon::ChiralAtomCompareFunctor |
DistGeom::ChiralSet | Class used to store a quartet of points and chiral volume bounds on them
DistGeom::ChiralViolationContribsParams |
RDKit::CIPLabeler::CIPMol |
RDKit::CIPLabeler::CIPMolSpan< T, U >::CIPMolIter |
RDKit::CIPLabeler::CIPMolSpan< T, U > |
RDKit::MolStandardize::CleanupParameters |
RDKit::RascalMCES::details::ClusNode |
RDKit::FMCS::Composition2N |
RDDepict::Compute2DCoordParameters |
RDKit::CIPLabeler::Configuration |
RDKit::CIPLabeler::AtropisomerBond |
RDKit::CIPLabeler::Sp2Bond |
RDKit::CIPLabeler::Tetrahedral |
conrec::ConrecSegment |
RDKit::MolStandardize::TautomerEnumeratorResult::const_iterator |
RDKit::ConstBondIterator_ | Const iterator for a molecule's bonds, currently BiDirectional, but it theoretically ought to be RandomAccess
RDDepict::ConstrainedDepictionParams |
RDKit::MolDraw2DUtils::ContourParams |
RDKit::ControlCHandler |
RDDepict::CoordinateTemplates |
RDMIF::Coulomb | Class for calculation of electrostatic interaction (Coulomb energy) between probe and molecule in vacuum (no dielectric)
RDMIF::CoulombDielectric | Class for calculation of electrostatic interaction (Coulomb energy) between probe and molecule by taking a distance-dependent dielectric into account:
RDKit::Descriptors::CrippenParamCollection | Singleton class for retrieving Crippen parameters
RDKit::Descriptors::CrippenParams | Class used to store Crippen parameters
ForceFields::CrystalFF::CrystalFFDetails |
RDKit::SubstanceGroup::CState |
RDKit::CustomPropHandler |
RDKit::DataStructsExplicitBitVecPropHandler |
RDKit::CXXAtomIterator< Graph, Vertex, Iterator >::CXXAtomIter |
RDKit::CXXAtomIterator< Graph, Vertex, Iterator > |
RDKit::CXXBondIterator< Graph, Edge, Iterator >::CXXBondIter |
RDKit::CXXBondIterator< Graph, Edge, Iterator > |
Data3Ddescriptors |
RDKit::Deprotect::DeprotectData |
RDKit::Dict | The `Dict` class can be used to store objects of arbitrary type keyed by `strings`
RDKit::CIPLabeler::Digraph |
RDKit::DiscreteDistMat |
RDKit::DiscreteValueVect | Class for efficiently storing vectors of discrete values
ForceFields::DistanceConstraintContribsParams |
RDPickers::DistPicker | Abstract base class to do perform item picking (typically molecules) using a distance matrix
RDPickers::HierarchicalClusterPicker | Diversity picker based on hierarchical clustering
RDPickers::LeaderPicker | Implements the Leader algorithm for picking a subset of item from a pool
RDPickers::MaxMinPicker | Implements the MaxMin algorithm for picking a subset of item from a pool
DistGeom::DistViolationContribsParams |
RDKit::Descriptors::DoubleCubicLatticeVolume |
RDKit::MolDraw2D_detail::DrawAnnotation |
RDKit::DrawColour |
RDKit::MolDraw2D_detail::DrawMol |
RDKit::MolDraw2D_detail::DrawMolMCH |
RDKit::MolDraw2D_detail::DrawMolMCHCircleAndLine |
RDKit::MolDraw2D_detail::DrawMolMCHLasso |
RDKit::MolDraw2D_detail::DrawShape |
RDKit::MolDraw2D_detail::DrawShapeArc |
RDKit::MolDraw2D_detail::DrawShapeArrow |
RDKit::MolDraw2D_detail::DrawShapeDashedWedge |
RDKit::MolDraw2D_detail::DrawShapeEllipse |
RDKit::MolDraw2D_detail::DrawShapePolyLine |
RDKit::MolDraw2D_detail::DrawShapeSimpleLine |
RDKit::MolDraw2D_detail::DrawShapeSolidWedge |
RDKit::MolDraw2D_detail::DrawShapeWavyLine |
RDKit::MolDraw2D_detail::DrawText |
RDKit::MolDraw2D_detail::DrawTextFT |
RDKit::MolDraw2D_detail::DrawTextFTCairo |
RDKit::MolDraw2D_detail::DrawTextFTJS |
RDKit::MolDraw2D_detail::DrawTextFTQt |
RDKit::MolDraw2D_detail::DrawTextFTSVG |
RDKit::MolDraw2D_detail::DrawTextNotFT |
RDKit::MolDraw2D_detail::DrawTextCairo |
RDKit::MolDraw2D_detail::DrawTextJS |
RDKit::MolDraw2D_detail::DrawTextQt |
RDKit::MolDraw2D_detail::DrawTextSVG |
RDKit::FMCS::DuplicatedSeedCache |
RDKit::CIPLabeler::Edge |
RDDepict::EmbeddedAtom | Class that contains the data for an atoms that has already been embedded
RDDepict::EmbeddedFrag | Class containing a fragment of a molecule that has already been embedded
RDKit::DGeomHelpers::EmbedParameters | Parameter object for controlling embedding
boost::enable_shared_from_this |
RDKit::FilterMatcherBase |
RDKit::ExclusionList |
RDKit::FilterHierarchyMatcher |
RDKit::FilterMatchOps::And |
RDKit::FilterMatchOps::Not |
RDKit::FilterMatchOps::Or |
RDKit::SmartsMatcher |
RDKit::EnumerateLibraryBase |
RDKit::EnumerateLibrary | This is a class for running reactions on sets of reagents
RDKit::EnumerationParams |
RDKit::EnumerationStrategyBase |
RDKit::CartesianProductStrategy |
RDKit::EvenSamplePairsStrategy | EvenSamplePairsStrategy
RDKit::RandomSampleAllBBsStrategy |
RDKit::RandomSampleStrategy |
std::exception | STL class
DatastructsException |
RDDepict::DepictException |
RDGeom::GridException |
RDKit::ChemicalReactionException | Used to indicate an error in the chemical reaction engine
RDKit::ChemicalReactionParserException | Used to indicate an error in parsing reaction data
RDKit::ConformerException | Used to indicate errors from incorrect conformer access
RDKit::EnumerationStrategyException | Class for flagging enumeration strategy errors
RDKit::FeatureFileParseException | Class used to indicate errors in parsing feature definition files
RDKit::MolAlign::MolAlignException |
RDKit::MolPicklerException | Used to indicate exceptions whilst pickling (serializing) molecules
RDKit::MolSanitizeException | Class for flagging sanitization errors
RDKit::AtomSanitizeException |
RDKit::AtomKekulizeException |
RDKit::AtomValenceException |
RDKit::KekulizeException |
RDKit::ReactionPicklerException | Used to indicate exceptions whilst pickling (serializing) reactions
RDKit::RxnSanitizeException | Class for flagging sanitization errors
RDKit::SLNParseException |
RDKit::SmilesParse::SmilesParseException |
RDKit::UnimplementedFPException |
RDKit::v2::FileParsers::MolFileUnhandledFeatureException |
std::runtime_error | STL class
IndexErrorException | Class to allow us to throw an `IndexError` from C++ and have it make it back to Python
Invar::Invariant |
KeyErrorException | Class to allow us to throw a `KeyError` from C++ and have it make it back to Python
RDKit::BadFileException | Used by various file parsing classes to indicate a bad file
RDKit::CIPLabeler::MaxIterationsExceeded |
RDKit::CIPLabeler::TooManyNodesException |
RDKit::FileParseException | Used by various file parsing classes to indicate a parse error
RDKit::MarvinWriterException |
RDKit::RigorousEnhancedStereoException |
RDKit::SubstanceGroupException | Used to indicate errors from incorrect sgroup access
ValueErrorException | Class to allow us to throw a `ValueError` from C++ and have it make it back to Python
RDKit::FMCS::ExecStatistics |
RDFeatures::ExplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE > |
ForceFields::CrystalFF::ExpTorsionAngle | A structure used to the experimental torsion patterns
RDKit::GeneralizedSubstruct::ExtendedQueryMol |
RDKit::FilterData_t |
RDKit::FilterMatch | Holds the atomPairs matched by the underlying matcher
RDKit::FilterProperty_t |
RDKit::FingerprintArguments | Abstract base class that holds molecule independent arguments that are common amongst all fingerprint types and classes inherited from this would hold fingerprint type specific arguments
RDKit::AtomPair::AtomPairArguments | Class that holds atom-pair fingerprint specific arguments
RDKit::MorganFingerprint::MorganArguments | Class for holding Morgan fingerprint specific arguments
RDKit::RDKitFP::RDKitFPArguments |
RDKit::TopologicalTorsion::TopologicalTorsionArguments |
RDKit::FingerprintFuncArguments | Struct that makes calling the fingerprint generation functions easier
RDKit::FingerprintVarianceScoreData |
ForceFields::ForceField | A class to store forcefields and handle minimization
ForceFields::ForceFieldContrib | Abstract base class for contributions to ForceFields
DistGeom::ChiralViolationContrib |
DistGeom::ChiralViolationContribs |
DistGeom::DistViolationContrib |
DistGeom::DistViolationContribs |
DistGeom::FourthDimContrib |
DistGeom::FourthDimContribs |
ForceFields::AngleConstraintContrib | An angle range constraint modelled after a AngleBendContrib
ForceFields::AngleConstraintContribs | A term to capture all flat bottom angle constraint potentials
ForceFields::CrystalFF::TorsionAngleContribM6 | Torsion term for multiplicity m = 1 - 6
ForceFields::CrystalFF::TorsionAngleContribs |
ForceFields::DistanceConstraintContrib | A distance range constraint modelled after a BondStretchContrib
ForceFields::DistanceConstraintContribs | A term to capture all flat bottom distance constraint potentials
ForceFields::MMFF::AngleBendContrib | The angle-bend term for MMFF
ForceFields::MMFF::BondStretchContrib | The bond-stretch term for MMFF
ForceFields::MMFF::EleContrib | Electrostatic term for MMFF
ForceFields::MMFF::OopBendContrib | Out-of-plane term for MMFF
ForceFields::MMFF::StretchBendContrib | The angle-bend term for MMFF
ForceFields::MMFF::TorsionAngleContrib | Torsion term for MMFF
ForceFields::MMFF::VdWContrib | Van der Waals term for MMFF
ForceFields::PositionConstraintContrib | A position constraint of the type 0.5k * deltaX^2
ForceFields::TorsionConstraintContrib | A dihedral angle range constraint modelled after a TorsionContrib
ForceFields::UFF::AngleBendContrib | The angle-bend term for the Universal Force Field
ForceFields::UFF::BondStretchContrib | The bond-stretch term for the Universal Force Field
ForceFields::UFF::InversionContrib | The inversion term for the Universal Force Field
ForceFields::UFF::InversionContribs | A term to capture all Inversion Contributionss
ForceFields::UFF::TorsionAngleContrib | Torsion term for the Universal Force Field
ForceFields::UFF::vdWContrib | Van der Waals term for the Universal Force Field
DistGeom::FourthDimContribsParams |
RDKit::FPBReader | Class for reading and searching FPB files
RDKit::FPHolderBase | Base FPI for the fingerprinter used to rule out impossible matches
RDKit::PatternHolder |
RDKit::TautomerPatternHolder |
RDKit::FragCatGenerator |
RDKit::FragFPGenerator |
RDKit::MolFragmenter::FragmenterBondType |
RDKit::MolStandardize::FragmentRemover |
GaBase |
RDKit::RGroupGa |
RDKit::GaResult |
RDKit::GasteigerParams |
Graph_t |
RDKit::FMCS::Graph |
RDGeom::Grid3D< VectorType, ValueType1, ValueType2 > | Virtual base class for a grid object
RDGeom::Grid3D< RDKit::DiscreteValueVect, int, unsigned int > |
RDGeom::UniformGrid3D |
RDGeom::Grid3D< RDKit::RealValueVect, double, double > |
RDGeom::UniformRealValueGrid3D |
RDDepict::gtIIPair |
RDKit::FMCS::SubstructureCache::HashKey |
RDKit::HasPropWithValueQueryBase |
RDKit::HasPropWithValueQuery< TargetPtr, T > |
RDKit::HasPropWithValueQuery< TargetPtr, ExplicitBitVect > |
RDKit::HasPropWithValueQuery< TargetPtr, std::string > |
RDMIF::HBond | Class for calculation of hydrogen bond potential between probe and molecule
RDKit::HeteroatomIterator_< Atom_, Mol_ > | Iterate over heteroatoms, this is bidirectional
RDKit::MolOps::Hybridizations |
RDMIF::Hydrophilic | Class for calculation of hydrophilic field of molecule
RDFeatures::ImplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE > |
RDKit::StructureCheck::IncEntry |
RDInfoTheory::InfoBitRanker |
Queries::Int2Type< v > | Class to allow integer values to pick templates
IntegerStringChromosome |
RDKit::RGroupDecompositionChromosome |
ForceFields::UFF::InversionContribsParams |
std::ios_base | STL class
std::basic_ios< Char > | STL class
std::basic_istream< Char > | STL class
std::istream | STL class
boost_adaptbx::python::streambuf::istream |
std::basic_ostream< Char > | STL class
std::ostream | STL class
boost_adaptbx::python::streambuf::ostream |
boost_adaptbx::python::ostream |
RDKit::MolInterchange::JSONParseParameters |
RDKit::MolInterchange::JSONWriteParameters |
RDKit::KeyHolderBase |
RDKit::KeyFromPropHolder |
RDKit::FMCS::SubstructureCache::KeyNumericMetrics |
RDKit::MolAlign::LAP |
RDKit::larger_of< T > | Functor for returning the larger of two values
RDKit::MolStandardize::LargestFragmentChooser::Largest |
RDKit::MolStandardize::LargestFragmentChooser |
RDPickers::LeaderPickerState< T > |
RDKit::StructureCheck::Ligand |
RDKit::MolDraw2D_detail::LinePair |
RDKit::MolEnumerator::LinkNode |
RDKit::Utils::LocaleSwitcher |
RDKit::ltDouble | Functor to compare two doubles with a tolerance
RDKit::MarvinArrow |
RDKit::MarvinAtom |
RDKit::MarvinAttachmentPoint |
RDKit::MarvinBond |
RDKit::MarvinBondStereo |
RDKit::MarvinCondition |
RDKit::MarvinMolBase |
RDKit::MarvinDataSgroup |
RDKit::MarvinGenericSgroup |
RDKit::MarvinMol |
RDKit::MarvinMonomerSgroup |
RDKit::MarvinMulticenterSgroup |
RDKit::MarvinMultipleSgroup |
RDKit::MarvinSruCoModSgroup |
RDKit::MarvinSuperatomSgroup |
RDKit::MarvinSuperatomSgroupExpanded |
RDKit::MarvinPlus |
RDKit::MarvinReaction |
RDKit::MarvinRectangle |
RDKit::MarvinStereoGroup |
RDKit::MatchingAtomIterator_< Atom_, Mol_ > | Iterate over atoms matching a query function. This is bidirectional
RDNumeric::Matrix< TYPE > | A matrix class for general, non-square matrices
RDNumeric::SquareMatrix< double > |
DistGeom::BoundsMatrix | Class to store the distance bound
RDGeom::Transform2D |
RDGeom::Transform3D |
RDNumeric::SquareMatrix< TYPE > |
RDNumeric::Matrix< double > |
RDKit::FMCS::MaximumCommonSubgraph |
RDPickers::MaxMinPickInfo |
RDKit::MCSAtomCompareParameters |
RDKit::MCSBondCompareParameters |
RDKit::MCSParameters |
RDKit::detail::MCSParametersInternal |
RDKit::MCSProgressData |
RDKit::MCSResult |
RDKit::MolStandardize::MetalDisconnector |
RDKit::MolStandardize::MetalDisconnectorOptions |
RDDataManip::MetricMatrixCalc< vectType, entryType > | A generic metric matrix calculator (e.g similarity matrix or distance matrix)
RDKit::MHFPFingerprints::MHFPEncoder |
ForceFields::MMFF::MMFFAngle | Class to store MMFF parameters for angle bending
ForceFields::MMFF::MMFFAngleCollection |
ForceFields::MMFF::MMFFAromCollection |
RDKit::MMFF::MMFFAtomProperties |
ForceFields::MMFF::MMFFBndkCollection |
ForceFields::MMFF::MMFFBond | Class to store MMFF parameters for bond stretching
ForceFields::MMFF::MMFFBondCollection |
ForceFields::MMFF::MMFFChg |
ForceFields::MMFF::MMFFChgCollection |
ForceFields::MMFF::MMFFCovRadPauEle |
ForceFields::MMFF::MMFFCovRadPauEleCollection |
ForceFields::MMFF::MMFFDef | Class to store MMFF atom type equivalence levels
ForceFields::MMFF::MMFFDefCollection |
ForceFields::MMFF::MMFFDfsbCollection |
ForceFields::MMFF::MMFFHerschbachLaurie |
ForceFields::MMFF::MMFFHerschbachLaurieCollection |
RDKit::MMFF::MMFFMolProperties |
ForceFields::MMFF::MMFFOop | Class to store MMFF parameters for out-of-plane bending
ForceFields::MMFF::MMFFOopCollection |
ForceFields::MMFF::MMFFPBCI | Class to store MMFF Partial Bond Charge Increments
ForceFields::MMFF::MMFFPBCICollection |
ForceFields::MMFF::MMFFProp | Class to store MMFF Properties
ForceFields::MMFF::MMFFPropCollection |
ForceFields::MMFF::MMFFStbn | Class to store MMFF parameters for stretch-bending
ForceFields::MMFF::MMFFStbnCollection |
ForceFields::MMFF::MMFFTor | Class to store MMFF parameters for torsions
ForceFields::MMFF::MMFFTorCollection |
ForceFields::MMFF::MMFFVdW | Class to store MMFF parameters for non-bonded Van der Waals
ForceFields::MMFF::MMFFVdWCollection |
ForceFields::MMFF::MMFFVdWRijstarEps |
RDKit::v2::FileParsers::Mol2ParserParams |
RDKit::MolChemicalFeatureDef |
RDKit::MolChemicalFeatureFactory | The class for finding chemical features in molecules
MolData3Ddescriptors |
RDKit::MolDraw2D | MolDraw2D is the base class for doing 2D renderings of molecules
RDKit::MolDraw2DCairo |
RDKit::MolDraw2DJS |
RDKit::MolDraw2DQt |
RDKit::MolDraw2DSVG |
RDKit::MolDraw2Dwx |
RDKit::MolDrawOptions |
RDKit::MolEnumerator::MolEnumeratorOp | Abstract base class for the a molecule enumeration operation
RDKit::MolEnumerator::LinkNodeOp | Molecule enumeration operation corresponding to LINKNODES
RDKit::MolEnumerator::PositionVariationOp | Molecule enumeration operation corresponding to position variation bonds
RDKit::MolEnumerator::RepeatUnitOp | Molecule enumeration operation corresponding to SRUs
RDKit::MolEnumerator::MolEnumeratorParams | Parameters used to control the molecule enumeration
RDKit::v2::FileParsers::MolFileParserParams |
RDKit::FMCS::MolFragment |
RDKit::MolAlign::MolHistogram |
RDKit::MolHolderBase | Base class API for holding molecules to substructure search
RDKit::CachedMolHolder | Concrete class that holds binary cached molecules in memory
RDKit::CachedSmilesMolHolder | Concrete class that holds smiles strings in memory
RDKit::CachedTrustedSmilesMolHolder | Concrete class that holds trusted smiles strings in memory
RDKit::MolHolder | Concrete class that holds molecules in memory
RDKit::MolMatchFinalCheckFunctor |
RDKit::MolPickler | Handles pickling (serializing) molecules
RDKit::Canon::MolStackElem | These are the actual elements in the molecular stack
RDKit::Canon::MolStackUnion | Used to store components in the molecular stack
RDKit::MolSupplier |
RDKit::v1::ForwardSDMolSupplier |
RDKit::v1::SDMolSupplier |
RDKit::v1::SmilesMolSupplier | Lazy file parser for Smiles tables
RDKit::v1::TDTMolSupplier | Lazy file parser for TDT files
RDKit::v1::MolSupplier |
RDKit::v1::ForwardSDMolSupplier |
RDKit::v1::SmilesMolSupplier | Lazy file parser for Smiles tables
RDKit::v1::TDTMolSupplier | Lazy file parser for TDT files
RDKit::v2::FileParsers::MolSupplier |
RDKit::v2::FileParsers::ForwardSDMolSupplier |
RDKit::v2::FileParsers::SDMolSupplier |
RDKit::v2::FileParsers::SmilesMolSupplier | Lazy file parser for Smiles tables
RDKit::v2::FileParsers::TDTMolSupplier | Lazy file parser for TDT files
RDKit::MolWriterParams |
RDKit::MolzipParams |
RDKit::v2::MarvinParser::MrvParserParams |
RDKit::MrvWriterParams |
RDKit::MultiFPBReader | Class for reading and searching multiple FPB files
RDKit::StructureCheck::Neighbourhood |
RDKit::ScaffoldNetwork::NetworkEdge |
RDKit::FMCS::NewBond |
RDKit::CIPLabeler::Node |
boost::noncopyable |
RDKit::AtomEnvironmentGenerator< std::uint64_t > |
RDKit::FingerprintGenerator< std::uint64_t > |
RDKit::AtomEnvironment< OutputType > | Abstract base class that holds atom-environments that will be hashed to generate the fingerprint
RDKit::AtomPair::AtomPairAtomEnv< OutputType > | Class that holds atom-environment data needed for atom-pair fingerprint generation
RDKit::MorganFingerprint::MorganAtomEnv< OutputType > | Class for holding the bit-id created from Morgan fingerprint environments and the additional data necessary extra outputs
RDKit::RDKitFP::RDKitFPAtomEnv< OutputType > |
RDKit::TopologicalTorsion::TopologicalTorsionAtomEnv< OutputType > |
RDKit::AtomEnvironmentGenerator< OutputType > | Abstract base class that generates atom-environments from a molecule
RDKit::AtomPair::AtomPairEnvGenerator< OutputType > | Class that generates atom-environments for atom-pair fingerprint
RDKit::MorganFingerprint::MorganEnvGenerator< OutputType > | Class that generates atom environments for Morgan fingerprint
RDKit::RDKitFP::RDKitFPEnvGenerator< OutputType > |
RDKit::TopologicalTorsion::TopologicalTorsionEnvGenerator< OutputType > |
RDKit::AtomInvariantsGenerator | Abstract base class for atom invariants generators
RDKit::AtomPair::AtomPairAtomInvGenerator |
RDKit::MorganFingerprint::MorganAtomInvGenerator | Default atom invariants generator for Morgan fingerprint, generates ECFP-type invariants
RDKit::MorganFingerprint::MorganFeatureAtomInvGenerator | Alternative atom invariants generator for Morgan fingerprint, generate FCFP-type invariants
RDKit::RDKitFP::RDKitFPAtomInvGenerator |
RDKit::BondInvariantsGenerator | Abstract base class for bond invariants generators
RDKit::MorganFingerprint::MorganBondInvGenerator | Bond invariants generator for Morgan fingerprint
RDKit::FingerprintGenerator< OutputType > | Class that generates same fingerprint style for different output formats
RDKit::MMFF::Tools::DefaultTorsionBondSmarts |
RDKit::MolWriter |
RDKit::PDBWriter |
RDKit::SDWriter |
RDKit::SmilesWriter |
RDKit::TDTWriter |
RDKit::UFF::Tools::DefaultTorsionBondSmarts |
RDKit::MolStandardize::Normalizer | For applying Normalization transforms
RDKit::MolAlign::O3A |
RDKit::MolAlign::O3AConstraint |
RDKit::MolAlign::O3AConstraintVect |
RDKit::MolAlign::O3AFuncData |
RDKit::Dict::Pair |
RDKit::PairHolder |
RDKit::CIPLabeler::PairList |
ForceFields::UFF::ParamCollection | Singleton class for retrieving UFF AtomParams
RDKit::RascalMCES::PartitionSet |
RDKit::StructureCheck::PathEntry |
RDKit::v2::FileParsers::PDBParserParams |
RDKit::PeriodicTable | Singleton class for retrieving information about atoms
RDKit::MolStandardize::Pipeline |
RDKit::MolStandardize::PipelineLogEntry |
RDKit::MolStandardize::PipelineOptions |
RDKit::MolStandardize::PipelineResult |
RDGeom::Point |
RDGeom::Point2D |
RDGeom::Point3D |
RDGeom::PointND |
RDKit::CIPLabeler::Priority |
RDKit::Descriptors::Properties | Holds a collection of properties for computation purposes
RDKit::Descriptors::PropertyFunctor |
PySequenceHolder< T > | Class to hold sequences (lists, tuples, arrays, etc.) passed from Python -> C++
Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion > | Base class for all queries
Queries::EqualityQuery< MatchFuncArgType, MatchFuncArgType, false > |
Queries::EqualityQuery< int, ConstAtomPtr, true > |
RDKit::AtomRingQuery |
Queries::EqualityQuery< int, TargetPtr, true > |
RDKit::HasPropQuery< TargetPtr > |
RDKit::HasPropWithValueQuery< TargetPtr, T > |
RDKit::HasPropWithValueQuery< TargetPtr, ExplicitBitVect > |
RDKit::HasPropWithValueQuery< TargetPtr, std::string > |
Queries::SetQuery< int, Atom const *, true > |
RDKit::RecursiveStructureQuery | Allows use of recursive structure queries (e.g. recursive SMARTS)
Queries::AndQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing AND: requires all children to be `true`
Queries::EqualityQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing ==: arguments must match a particular value (within an optional tolerance)
Queries::GreaterEqualQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing >= using a particular value (and an optional tolerance)
Queries::GreaterQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing > using a particular value (and an optional tolerance)
Queries::LessEqualQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing <= using a particular value (and an optional tolerance)
Queries::LessQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing < using a particular value (and an optional tolerance)
Queries::OrQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing AND: requires any child to be `true`
Queries::RangeQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing a range: arguments must fall in a particular range of values
Queries::SetQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing a set: arguments must one of a set of values
Queries::XOrQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing XOR: requires exactly one child to be `true`
Queries::Query< int, Atom const *, needsConversion > |
Queries::Query< int, ConstAtomPtr, needsConversion > |
Queries::Query< int, TargetPtr, needsConversion > |
Queries::Query< MatchFuncArgType, MatchFuncArgType, false > |
Queries::Query< MatchFuncArgType, MatchFuncArgType, needsConversion > |
RDKit::QueryAtomIterator_< Atom_, Mol_ > | Iterate over atoms matching a query. This is bidirectional
RDKit::RascalMCES::RascalClusterOptions |
RDKit::RascalMCES::RascalOptions |
RDKit::RascalMCES::RascalResult |
RDKit::RCore | RCore is the core common to a series of molecules
RDKit::RDAny |
boost::logging::rdLogger |
RDKit::RDProps |
RDKit::Atom | The class for representing atoms
RDKit::QueryAtom | Class for storing atomic queries
RDKit::Bond | Class for representing a bond
RDKit::QueryBond | Class for storing Bond queries
RDKit::ChemicalReaction | This is a class for storing and applying general chemical reactions
RDKit::Conformer | The class for representing 2D or 3D conformation of a molecule
RDKit::MolBundle | MolBundle contains a collection of related ROMols
RDKit::FixedMolSizeMolBundle |
RDKit::ROMol |
RDKit::RWMol | RWMol is a molecule class that is intended to be edited
RDKit::SubstanceGroup | The class for representing SubstanceGroups
RDKit::RDValue |
RDKit::ReactionFingerprintParams |
RDKit::ReactionPickler | Handles pickling (serializing) reactions
RDKit::RealValueVect |
RDKit::MolStandardize::Reionizer |
RDKit::MolOps::RemoveHsParameters |
RDKit::ResonanceMolSupplier |
RDKit::ResonanceMolSupplierCallback |
RDKit::RGroupData | A single rgroup attached to a given core
RDKit::RGroupDecompData |
RDKit::RGroupDecomposition |
RDKit::RGroupDecompositionParameters |
RDKit::RGroupDecompositionProcessResult |
RDKit::RGroupMatch | RGroupMatch is the decomposition for a single molecule
RDKit::RGroupScorer |
RDKit::RingInfo |
RDKit::ScaffoldNetwork::ScaffoldNetwork |
RDKit::ScaffoldNetwork::ScaffoldNetworkParams |
RDKit::MolAlign::SDM |
RDKit::SynthonSpaceSearch::SearchResults |
RDKit::FMCS::Seed |
RDKit::FMCS::SeedSet |
RDKit::CIPLabeler::SequenceRule |
RDKit::CIPLabeler::Rule1a |
RDKit::CIPLabeler::Rule1b |
RDKit::CIPLabeler::Rule2 |
RDKit::CIPLabeler::Rule3 |
RDKit::CIPLabeler::Rule4a |
RDKit::CIPLabeler::Rule4b |
RDKit::CIPLabeler::Rule4c |
RDKit::CIPLabeler::Rule5 |
RDKit::CIPLabeler::Rule5New |
RDKit::CIPLabeler::Rule6 |
RDKit::CIPLabeler::Rules |
RDKit::SmartsParserParams |
RDKit::v1::SmartsParserParams |
RDKit::v2::FileParsers::SmilesMolSupplierParams |
RDKit::SmilesParserParams |
RDKit::v1::SmilesParserParams |
RDKit::SmilesWriteParams |
RDKit::Snapshot |
RDKit::CIPLabeler::Sort |
RDKit::SparseIntVect< IndexType > | Class for efficiently storing sparse vectors of ints
RDKit::Canon::SpecialChiralityAtomCompareFunctor |
RDKit::Canon::SpecialSymmetryAtomCompareFunctor |
RDKit::MorganFingerprints::ss_matcher |
RDKit::SynthonSpaceSearch::details::Stepper |
RDKit::StereoBondThresholds |
RDKit::StereoGroup |
RDKit::Chirality::StereoInfo |
boost_adaptbx::python::streambuf_capsule |
boost_adaptbx::python::ostream |
RDKit::MolDraw2D_detail::StringRect |
RDKit::StructureCheck::StructChecker | Class for performing structure validation and cleanup
RDKit::StructureCheck::StructCheckerOptions |
RDKit::StructureCheck::StructCheckTautomer |
RDKit::SubstructLibrary | Substructure Search a library of molecules
RDKit::SubstructMatchParameters |
RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm |
RDKit::FMCS::SubstructureCache |
RDKit::GeneralMolSupplier::SupplierOptions |
RDNumeric::SymmMatrix< TYPE > | A symmetric matrix class
RDKit::SynthonSpaceSearch::Synthon |
RDKit::SynthonSpaceSearch::SynthonSet |
RDKit::SynthonSpaceSearch::SynthonSpace |
RDKit::SynthonSpaceSearch::SynthonSpaceHitSet |
RDKit::SynthonSpaceSearch::SynthonSpaceSearcher |
RDKit::SynthonSpaceSearch::SynthonSpaceFingerprintSearcher |
RDKit::SynthonSpaceSearch::SynthonSpaceSubstructureSearcher |
RDKit::SynthonSpaceSearch::SynthonSpaceSearchParams |
RDKit::FMCS::Target |
RDKit::FMCS::TargetMatch |
RDKit::FMCS::TArray2D< T > |
RDKit::FMCS::TArray2D< bool > |
RDKit::MolStandardize::Tautomer |
RDKit::MolStandardize::TautomerEnumerator |
RDKit::MolStandardize::TautomerEnumeratorCallback |
RDKit::MolStandardize::TautomerEnumeratorResult | Contains results of tautomer enumeration
RDKit::TautomerQuery |
RDKit::MolStandardize::TautomerTransform |
RDKit::v2::FileParsers::TDTMolSupplierParams |
RDKit::FMCS::DuplicatedSeedCache::TKey |
ForceFields::CrystalFF::TorsionAngleContribsParams |
conrec::tplHash |
RDKit::v2::FileParsers::TPLParserParams |
RDKit::Trajectory |
ForceFields::UFF::UFFAngle | Class to store UFF parameters for angle bending
ForceFields::UFF::UFFBond | Class to store UFF parameters for bond stretching
ForceFields::UFF::UFFInv | Class to store UFF parameters for inversions
ForceFields::UFF::UFFTor | Class to store UFF parameters for torsions
ForceFields::UFF::UFFVdW | Class to store UFF parameters for van der Waals interactions
RDKit::MolStandardize::Uncharger | For neutralizing ionized acids and bases
RDKit::UsedLabelMap |
RDKit::RGroupDecompData::UsedLabels |
RDKit::MolStandardize::ValidationMethod |
RDKit::MolStandardize::AllowedAtomsValidation |
RDKit::MolStandardize::CompositeValidation | Simple way to apply a collection of
RDKit::MolStandardize::MolVSValidation |
RDKit::MolStandardize::DisallowedAtomsValidation |
RDKit::MolStandardize::DisallowedRadicalValidation |
RDKit::MolStandardize::FeaturesValidation |
RDKit::MolStandardize::FragmentValidation | Logs if certain fragments are present
RDKit::MolStandardize::Is2DValidation |
RDKit::MolStandardize::IsotopeValidation | Logs if molecule contains isotopes
RDKit::MolStandardize::Layout2DValidation |
RDKit::MolStandardize::NeutralValidation | Logs if not an overall neutral system
RDKit::MolStandardize::NoAtomValidation | MolVS Validations
RDKit::MolStandardize::RDKitValidation |
RDKit::MolStandardize::StereoValidation |
RDKit::RDTypeTag::detail::Value |
RDKit::VarianceDataForLabel |
RDMIF::VdWaals | Abstract class for calculation of Van der Waals interaction between probe and molecule at gridpoint `pt`
RDMIF::MMFFVdWaals |
RDMIF::UFFVdWaals |
RDNumeric::Vector< TYPE > | A class to represent vectors of numbers
RDCatalog::HierarchCatalog< entryType, paramType, orderType >::vertex_entry_t | Used by the BGL to set up the node properties in our graph
RDKit::Chirality::WedgeInfoBase |
RDKit::Chirality::WedgeInfoAtropisomer |
RDKit::Chirality::WedgeInfoChiral |