RDCode: Class List

# Class List

Here are the classes, structs, unions and interfaces with brief descriptions:

Queries::AndQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing AND: requires all children to be `true`
ForceFields::UFF::AngleBendContrib | The angle-bend term for the Universal Force Field
RankAtoms::argless< T > |
RDKit::AromaticAtomIterator_< Atom_, Mol_ > | Iterate over aromatic atoms, this is bidirectional
RDKit::Atom | The class for representing atoms
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::AtomRingQuery |
RDKit::SLNParse::AttribType |
RDKit::BadFileException | Used by various file parsing classes to indicate a bad file
RDInfoTheory::BitCorrMatGenerator |
BitVect | Abstract base class for storing BitVectors
RDKit::Bond | Class for representing a bond
RDKit::BondIterator_ | Iterator for a molecule's bonds, currently BiDirectional, but it theoretically ought to be RandomAccess
ForceFields::UFF::BondStretchContrib | The bond-stretch term for the Universal Force Field
DistGeom::BoundsMatrix | Class to store the distance bound
RDCatalog::Catalog< entryType, paramType > | Abstract base class for a catalog object
RDCatalog::CatalogEntry | Abstract base class to be used to represent an entry in a Catalog
RDCatalog::CatalogParams | Abstract base class for the container used to create a catalog
RDKit::charptr_functor | Functor for comparing two strings
ChemicalFeatures::ChemicalFeature | Abstract base class for chemical feature
RDKit::ChemicalReaction | This is a class for storing and applying general chemical reactions
RDKit::ChemicalReactionException | Used to indicate an error in the chemical reaction engine
RDKit::ChemicalReactionParserException | Used to indicate an error in parsing reaction data
DistGeom::ChiralSet | Class used to store a quartet of points and chiral volume bounds on them
DistGeom::ChiralViolationContrib |
RDKit::Conformer | The class for representing 2D or 3D conformation of a molecule
RDKit::ConformerException | Used to indicate errors from incorrect confomer access
RDKit::ConstBondIterator_ | Const iterator for a molecule's bonds, currently BiDirectional, but it theoretically ought to be RandomAccess
RDKit::Descriptors::CrippenParamCollection | Singleton class for retrieving Crippen parameters
RDKit::Descriptors::CrippenParams | Class used to store Crippen parameters
DatastructsException |
RDKit::Dict | The `Dict` class can be used to store objects of arbitrary type keyed by `strings`
RDKit::DiscreteDistMat |
RDKit::DiscreteValueVect | Class for efficiently storing vectors of discrete values
ForceFields::UFF::DistanceConstraintContrib | A distance range constraint modelled after a BondStretchContrib
RDPickers::DistPicker | Abstract base class to do perform item picking (typically molecules) using a distance matrix
DistGeom::DistViolationContrib |
RDDepict::EmbeddedAtom | Class that contains the data for an atoms that has alredy been embedded
RDDepict::EmbeddedFrag | Class containing a fragment of a molecule that has already been embedded
Queries::EqualityQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing ==: arguments must match a particular value (within an optional tolerance)
ExplicitBitVect | Class for bit vectors that are densely occupied
RDFeatures::ExplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE > |
RDKit::FeatureFileParseException | Class used to indicate errors in parsing feature definition files
RDKit::FileParseException | Used by various file parsing classes to indicate a parse error
ForceFields::ForceField | A class to store forcefields and handle minimization
ForceFields::ForceFieldContrib | Abstract base class for contributions to ForceFields
DistGeom::FourthDimContrib |
RDKit::FragCatalogEntry |
RDKit::FragCatGenerator |
RDKit::FragCatParams | Container for user parameters used to create a fragment catalog
RDKit::FragFPGenerator |
ChemicalFeatures::FreeChemicalFeature | Class for chemical features that do not orignate from molecules
RDKit::GasteigerParams |
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)
RDGeom::Grid3D | Virtual base class for a grid object
RDGeom::GridException |
RDDepict::gtIIPair |
RDKit::HeteroatomIterator_< Atom_, Mol_ > | Iterate over heteroatoms, this is bidirectional
RDCatalog::HierarchCatalog< entryType, paramType, orderType > | A Catalog with a hierarchical structure
RDCatalog::HierarchCatalog< entryType, paramType, orderType >::vertex_entry_t | Used by the BGL to set up the node properties in our graph
RDPickers::HierarchicalClusterPicker | Diversity picker based on hierarchical clustering
RDFeatures::ImplicitFeature< FAMILYMARKER, TYPEMARKER, LOCTYPE > |
IndexErrorException | Class to allow us to throw an `IndexError` from C++ and have it make it back to Python
RDInfoTheory::InfoBitRanker |
Queries::Int2Type< v > | Class to allow integer values to pick templates
Invar::Invariant |
KeyErrorException | Class to allow us to throw a `KeyError` from C++ and have it make it back to Python
RDKit::larger_of< T > | Functor for returning the larger of two values
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)
RDCatalog::LinearCatalog< entryType, orderType > | Linear Catalog (analogous to an std::vector)
RDKit::ltDouble | Functor to compare two doubles with a tolerance
RDNumeric::Matrix< TYPE > | A matrix class for general, non-square matrices
RDPickers::MaxMinPicker | Implements the MaxMin algorithm for picking a subset of item from a pool
RDDataManip::MetricMatrixCalc< vectType, entryType > | A generic metric matrix calculator (e.g similarity matrix or distance matrix)
RDKit::MolAlign::MolAlignException |
RDKit::MolCatalogEntry | This class is used to store ROMol objects in a MolCatalog
RDKit::MolCatalogParams | Container for user parameters used to create a mol catalog
RDKit::MolChemicalFeature |
RDKit::MolChemicalFeatureDef |
RDKit::MolChemicalFeatureFactory | The class for finding chemical features in molecules
RDKit::MolPickler | Handles pickling (serializing) molecules
RDKit::MolPicklerException | Used to indicate exceptions whilst pickling (serializing) molecules
RDKit::MolSanitizeException | Class for flagging sanitization errors
Canon::MolStackElem | These are the actual elements in the molecular stack
Canon::MolStackUnion | Used to store components in the molecular stack
RDKit::MolSupplier |
RDKit::MolWriter |
Queries::OrQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing AND: requires any child to be `true`
RankAtoms::pairGTFunctor< T > | Functor for implementing > on two std::pairs. The first entries are compared
ForceFields::UFF::ParamCollection | Singleton class for retrieving UFF AtomParams
RDKit::PeriodicTable | Singleton class for retrieving information about atoms
RDGeom::Point |
RDGeom::Point2D |
RDGeom::Point3D |
RDGeom::PointND |
PySequenceHolder< T > | Class to hold sequences (lists, tuples, arrays, etc.) passed from Python -> C++
Queries::Query< MatchFuncArgType, DataFuncArgType, needsConversion > | Base class for all queries
RDKit::QueryAtom | Class for storing atomic queries
RDKit::QueryAtomIterator_< Atom_, Mol_ > | Iterate over atoms matching a query. This is bidirectional
RDKit::QueryBond | Class for storing Bond queries
Queries::RangeQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing a range: arguments must fall in a particular range of values
RDKit::RecursiveStructureQuery | Allows use of recursive structure queries (e.g. recursive SMARTS)
RDKit::RingInfo | A class to store information about a molecule's rings
RDKit::ROMol | ROMol is a molecule class that is intended to have a fixed topology
RDKit::RWMol | RWMol is a molecule class that is intended to be edited
RDKit::SDMolSupplier |
RDKit::SDWriter |
Queries::SetQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing a set: arguments must one of a set of values
RDKit::SLNParseException |
RDKit::SmilesMolSupplier | Lazy file parser for Smiles tables
RDKit::SmilesParseException |
RDKit::SmilesWriter |
SparseBitVect | Class for bit vectors that are sparsely occupied
RDKit::SparseIntVect< IndexType > | Class for efficiently storing sparse vectors of ints
RDNumeric::SquareMatrix< TYPE > |
RDNumeric::SymmMatrix< TYPE > | A symmetric matrix class
RDKit::TDTMolSupplier | Lazy file parser for TDT files
RDKit::TDTWriter |
ForceFields::UFF::TorsionAngleContrib | Torsion term for the Universal Force Field
RDGeom::Transform2D |
RDGeom::Transform3D |
RDGeom::UniformGrid3D |
ValueErrorException | Class to allow us to throw a `ValueError` from C++ and have it make it back to Python
ForceFields::UFF::vdWContrib | Van der Waals term for the Universal Force Field
RDNumeric::Vector< TYPE > | A class to represent vectors of numbers
Queries::XOrQuery< MatchFuncArgType, DataFuncArgType, needsConversion > | Query implementing XOR: requires exactly one child to be `true`