RDKit: Class List

| RDKit Open-source cheminformatics and machine learning.

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Class List
Here are the classes, structs, unions and interfaces with brief descriptions:
[detail level 1234]

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