RDKit
Open-source cheminformatics and machine learning.
Class Hierarchy
This inheritance list is sorted roughly, but not completely, alphabetically:
[detail level 123456]
 CRDKit::MolOps::AdjustQueryParameters
 CRDKit::AromaticAtomIterator_< Atom_, Mol_ >Iterate over aromatic atoms, this is bidirectional
 CRDKit::Canon::AtomCompareFunctor
 CRDKit::atomicData
 CForceFields::UFF::AtomicParamsClass to store atomic parameters for the Universal Force Field
 CRDKit::AtomIterator_< Atom_, Mol_ >A general random access iterator
 CRDKit::AtomMonomerInfoThe abstract base class for atom-level monomer info
 CRDKit::SLNParse::AttribType
 CRDKit::StructureCheck::AugmentedAtom
 Cbasic_streambuf
 Cbinary_function
 CRDInfoTheory::BitCorrMatGenerator
 CBitVectAbstract base class for storing BitVectors
 CRDKit::Canon::bondholder
 CRDKit::BondIterator_Iterator for a molecule's bonds, currently BiDirectional, but it theoretically ought to be RandomAccess
 CRDKit::Canon::canon_atom
 CRDCatalog::Catalog< entryType, paramType >Abstract base class for a catalog object
 CRDCatalog::Catalog< entryType, orderType >
 CRDCatalog::CatalogEntryAbstract base class to be used to represent an entry in a Catalog
 CRDCatalog::CatalogParamsAbstract base class for the container used to create a catalog
 CRDKit::StructureCheck::ChargeFix
 CRDKit::charptr_functorFunctor for comparing two strings
 CChemicalFeatures::ChemicalFeatureAbstract base class for chemical feature
 CRDKit::ChemicalReactionThis is a class for storing and applying general chemical reactions
 CRDKit::Canon::ChiralAtomCompareFunctor
 CDistGeom::ChiralSetClass used to store a quartet of points and chiral volume bounds on them
 CRDKit::FMCS::Composition2N
 CRDKit::ConformerThe class for representing 2D or 3D conformation of a molecule
 CRDKit::ConstBondIterator_Const iterator for a molecule's bonds, currently BiDirectional, but it theoretically ought to be RandomAccess
 CRDKit::Descriptors::CrippenParamCollectionSingleton class for retrieving Crippen parameters
 CRDKit::Descriptors::CrippenParamsClass used to store Crippen parameters
 CData3Ddescriptors
 CRDKit::DictThe Dict class can be used to store objects of arbitrary type keyed by strings
 CRDKit::DiscreteDistMat
 CRDKit::DiscreteValueVectClass for efficiently storing vectors of discrete values
 CRDPickers::DistPickerAbstract base class to do perform item picking (typically molecules) using a distance matrix
 CRDKit::FMCS::DuplicatedSeedCache
 CRDDepict::EmbeddedAtomClass that contains the data for an atoms that has alredy been embedded
 CRDDepict::EmbeddedFragClass containing a fragment of a molecule that has already been embedded
 CRDKit::DGeomHelpers::EmbedParametersParameter object for controlling embedding
 Cenable_shared_from_this
 CRDKit::EnumerateLibraryBaseBase class for enumerating chemical reactions from collections of
 CRDKit::EnumerationParamsThis is a class for providing enumeration options that control
 CRDKit::EnumerationStrategyBase
 Cstd::exceptionSTL class
 CRDKit::FMCS::ExecStatistics
 CRDFeatures::ExplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
 CRDKit::FilterData_t
 CRDKit::FilterMatchHolds the atomPairs matched by the underlying matcher
 CRDKit::FilterProperty_t
 CForceFields::ForceFieldA class to store forcefields and handle minimization
 CForceFields::ForceFieldContribAbstract base class for contributions to ForceFields
 CRDKit::FPBReaderClass for reading and searching FPB files
 CRDKit::FPHolderBaseBase FPI for the fingerprinter used to rule out impossible matches
 CRDKit::FragCatGenerator
 CRDKit::FragFPGenerator
 CRDKit::MolFragmenter::FragmenterBondType
 CRDKit::GasteigerParams
 CGraph_t
 CRDGeom::Grid3DVirtual base class for a grid object
 CRDDepict::gtIIPair
 CRDKit::FMCS::SubstructureCache::HashKey
 CRDKit::MolHash::HashSet
 CRDKit::HeteroatomIterator_< Atom_, Mol_ >Iterate over heteroatoms, this is bidirectional
 CRDFeatures::ImplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE >
 CRDKit::StructureCheck::IncEntry
 CRDInfoTheory::InfoBitRanker
 CQueries::Int2Type< v >Class to allow integer values to pick templates
 Cstd::ios_baseSTL class
 CRDKit::FMCS::SubstructureCache::KeyNumericMetrics
 CRDKit::MolAlign::LAP
 CRDKit::larger_of< T >Functor for returning the larger of two values
 CRDKit::StructureCheck::Ligand
 CRDKit::Utils::LocaleSwitcher
 CRDKit::ltDoubleFunctor to compare two doubles with a tolerance
 CRDKit::MatchingAtomIterator_< Atom_, Mol_ >Iterate over atoms matching a query function. This is bidirectional
 CRDNumeric::Matrix< TYPE >A matrix class for general, non-square matrices
 CRDNumeric::Matrix< double >
 CRDKit::FMCS::MaximumCommonSubgraph
 CRDPickers::MaxMinPickInfo
 CRDKit::MCSAtomCompareParameters
 CRDKit::MCSBondCompareParameters
 CRDKit::MCSParameters
 CRDKit::MCSProgressData
 CRDKit::MCSResult
 CRDDataManip::MetricMatrixCalc< vectType, entryType >A generic metric matrix calculator (e.g similarity matrix or distance matrix)
 CForceFields::MMFF::MMFFAngleClass to store MMFF parameters for angle bending
 CForceFields::MMFF::MMFFAngleCollection
 CForceFields::MMFF::MMFFAromCollection
 CRDKit::MMFF::MMFFAtomProperties
 CForceFields::MMFF::MMFFBndkCollection
 CForceFields::MMFF::MMFFBondClass to store MMFF parameters for bond stretching
 CForceFields::MMFF::MMFFBondCollection
 CForceFields::MMFF::MMFFChg
 CForceFields::MMFF::MMFFChgCollection
 CForceFields::MMFF::MMFFCovRadPauEle
 CForceFields::MMFF::MMFFCovRadPauEleCollection
 CForceFields::MMFF::MMFFDefClass to store MMFF atom type equivalence levels
 CForceFields::MMFF::MMFFDefCollection
 CForceFields::MMFF::MMFFDfsbCollection
 CForceFields::MMFF::MMFFHerschbachLaurie
 CForceFields::MMFF::MMFFHerschbachLaurieCollection
 CRDKit::MMFF::MMFFMolProperties
 CForceFields::MMFF::MMFFOopClass to store MMFF parameters for out-of-plane bending
 CForceFields::MMFF::MMFFOopCollection
 CForceFields::MMFF::MMFFPBCIClass to store MMFF Partial Bond Charge Increments
 CForceFields::MMFF::MMFFPBCICollection
 CForceFields::MMFF::MMFFPropClass to store MMFF Properties
 CForceFields::MMFF::MMFFPropCollection
 CForceFields::MMFF::MMFFStbnClass to store MMFF parameters for stretch-bending
 CForceFields::MMFF::MMFFStbnCollection
 CForceFields::MMFF::MMFFTorClass to store MMFF parameters for torsions
 CForceFields::MMFF::MMFFTorCollection
 CForceFields::MMFF::MMFFVdWClass to store MMFF parameters for non-bonded Van der Waals
 CForceFields::MMFF::MMFFVdWCollection
 CForceFields::MMFF::MMFFVdWRijstarEps
 CRDKit::MolChemicalFeatureDef
 CRDKit::MolChemicalFeatureFactoryThe class for finding chemical features in molecules
 CMolData3Ddescriptors
 CRDKit::MolDraw2DMolDraw2D is the base class for doing 2D renderings of molecules
 CRDKit::MolDrawOptions
 CRDKit::FMCS::MolFragment
 CRDKit::MolAlign::MolHistogram
 CRDKit::MolHolderBaseBase class API for holding molecules so substructure search
 CRDKit::MolPicklerHandles pickling (serializing) molecules
 CRDKit::Canon::MolStackElemThese are the actual elements in the molecular stack
 CRDKit::Canon::MolStackUnionUsed to store components in the molecular stack
 CRDKit::MolSupplier
 CRDKit::MolWriter
 CRDKit::MultiFPBReaderClass for reading and searching multiple FPB files
 CRDKit::MultiMolDraw2D< T >
 CRDKit::StructureCheck::Neighbourhood
 CRDKit::FMCS::NewBond
 Cnoncopyable
 CRDKit::MolAlign::O3A
 CRDKit::MolAlign::O3AConstraint
 CRDKit::MolAlign::O3AConstraintVect
 CRDKit::MolAlign::O3AFuncData
 CRDKit::Dict::Pair
 CForceFields::UFF::ParamCollectionSingleton class for retrieving UFF AtomParams
 CRDKit::StructureCheck::PathEntry
 CRDKit::PeriodicTableSingleton class for retrieving information about atoms
 CRDGeom::Point
 CRDKit::Descriptors::PropertiesHolds a collection of properties for computation purposes
 CRDKit::Descriptors::PropertyFunctor
 CPySequenceHolder< T >Class to hold sequences (lists, tuples, arrays, etc.) passed from Python -> C++
 CQueries::Query< MatchFuncArgType, DataFuncArgType, needsConversion >Base class for all queries
 CQueries::Query< int, Atom const *, needsConversion >
 CQueries::Query< int, ConstAtomPtr, needsConversion >
 CQueries::Query< int, TargetPtr, needsConversion >
 CRDKit::QueryAtomIterator_< Atom_, Mol_ >Iterate over atoms matching a query. This is bidirectional
 CRDKit::RDAny
 Cboost::logging::rdLogger
 CRDKit::RDProps
 CRDKit::RDValue
 CRDKit::ReactionFingerprintParams
 CRDKit::ReactionPicklerHandles pickling (serializing) reactions
 CRDKit::ResonanceMolSupplier
 CRDKit::RGroupDecomposition
 CRDKit::RGroupDecompositionParameters
 CRDKit::RingInfoA class to store information about a molecule's rings
 CRDKit::FMCS::RingMatchTableSet
 CRDKit::MolAlign::SDM
 CRDKit::FMCS::Seed
 CRDKit::FMCS::SeedSet
 CRDKit::SmilesParserParams
 CRDKit::Snapshot
 CRDKit::SparseIntVect< IndexType >Class for efficiently storing sparse vectors of ints
 CRDKit::Canon::SpecialChiralityAtomCompareFunctor
 CRDKit::Canon::SpecialSymmetryAtomCompareFunctor
 Cboost_adaptbx::python::streambuf_capsule
 CRDKit::StructureCheck::StructCheckerClass for performing structure validation and cleanup
 CRDKit::StructureCheck::StructCheckerOptionsStructure Check Options
 CRDKit::StructureCheck::StructCheckTautomer
 CRDKit::SubstructLibrarySubsttructure Search a library of molecules
 CRDKit::FMCS::SubstructureCache
 CRDNumeric::SymmMatrix< TYPE >A symmetric matrix class
 CRDKit::FMCS::Target
 CRDKit::FMCS::TargetMatch
 CRDKit::FMCS::TArray2D< T >
 CRDKit::FMCS::TArray2D< bool >
 CRDKit::FMCS::DuplicatedSeedCache::TKey
 CRDKit::Trajectory
 CForceFields::UFF::UFFAngleClass to store UFF parameters for angle bending
 CForceFields::UFF::UFFBondClass to store UFF parameters for bond stretching
 CForceFields::UFF::UFFInvClass to store UFF parameters for inversions
 CForceFields::UFF::UFFTorClass to store UFF parameters for torsions
 CForceFields::UFF::UFFVdWClass to store UFF parameters for van der Waals interactions
 CRDKit::RDTypeTag::detail::Value
 CRDNumeric::Vector< TYPE >A class to represent vectors of numbers
 CRDCatalog::HierarchCatalog< entryType, paramType, orderType >::vertex_entry_tUsed by the BGL to set up the node properties in our graph