RDKit
Open-source cheminformatics and machine learning.
File List
Here is a list of all files with brief descriptions:
 AlignMolecules.h
 AlignPoints.h
 AndQuery.h
 MMFF/AngleBend.h
 UFF/AngleBend.h
 MMFF/AngleConstraint.h
 UFF/AngleConstraint.h
 Atom.hDefines the Atom class and associated typedefs
 atomic_data.hNo user-serviceable parts inside
 AtomIterators.hVarious tools for iterating over a molecule's Atoms
 AtomPairs.h
 MMFF/AtomTyper.h
 UFF/AtomTyper.h
 AUTOCORR2D.h
 AUTOCORR3D.h
 BadFileException.h
 base64.hFunctionality for base64 encoding/decoding
 BFGSOpt.h
 BitOps.hContains general bit-comparison and similarity operations
 BitVect.h
 BitVects.hPulls in all the BitVect classes
 BitVectUtils.h
 Bond.h
 BondIterators.hVarious tools for iterating over a molecule's Bonds
 MMFF/BondStretch.h
 UFF/BondStretch.h
 BoostEndInclude.h
 BoostStartInclude.h
 BoundsMatrix.h
 BoundsMatrixBuilder.h
 MMFF/Builder.h
 UFF/Builder.h
 Canon.h
 CartesianProduct.h
 Catalog.h
 CatalogEntry.h
 CatalogParams.h
 ChemicalFeature.h
 ChemTransforms.h
 Chirality.hNot intended for client-code use
 ChiralSet.h
 ChiralViolationContrib.h
 Composition2N.h
 Conformer.h
 ConnectivityDescriptors.hUse MolDescriptors.h in client code
 Contrib.h
 MMFF/Contribs.h
 UFF/Contribs.h
 CorrMatGenerator.h
 Crippen.hUse MolDescriptors.h in client code
 Data3Ddescriptors.h
 DatastructsException.h
 DebugTrace.h
 DepictUtils.h
 details.h
 Dict.hDefines the Dict class
 DiscreteDistMat.h
 DiscreteValueVect.h
 MMFF/DistanceConstraint.h
 UFF/DistanceConstraint.h
 DistGeomUtils.h
 DistPicker.h
 DistViolationContrib.h
 DrawingToCairo.h
 DrawingToSVG.h
 DuplicatedSeedCache.h
 EmbeddedFrag.h
 Embedder.h
 Enumerate.hContains the public API of the for the reaction enumeration engine
 EnumerateBase.h
 EnumerateTypes.h
 EnumerationPickler.h
 EnumerationStrategyBase.h
 EqualityQuery.h
 EvenSamplePairs.h
 Exceptions.h
 ExplicitBitVect.h
 Feature.h
 FeatureParser.h
 FileParseException.h
 FileParsers.h
 FileParserUtils.h
 FilterCatalog.h
 FilterCatalogEntry.h
 FilterMatcherBase.h
 FilterMatchers.h
 Filters.h
 Fingerprints.h
 FMCS.h
 ForceField.h
 FourthDimContrib.h
 FPBReader.hSimple class for reading and searching FPB files
 FragCatalogEntry.h
 FragCatalogUtils.h
 FragCatGenerator.h
 FragCatParams.h
 FragFPGenerator.h
 FreeChemicalFeature.h
 FunctionalGroupHierarchy.h
 GasteigerCharges.h
 GasteigerParams.h
 GETAWAY.h
 Graph.h
 GraphMol.hPulls in RWMol and ROMol
 GreaterEqualQuery.h
 GreaterQuery.h
 Grid3D.h
 GridUtils.h
 hanoiSort.h
 HierarchicalClusterPicker.h
 import_array.h
 InfoBitRanker.h
 InfoGainFuncs.h
 Invariant.h
 Inversion.h
 iterator_next.h
 LessEqualQuery.h
 LessQuery.h
 Lipinski.hContains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code
 LocaleSwitcher.h
 MACCS.h
 MatchTable.h
 Matrix.h
 MaximumCommonSubgraph.h
 MaxMinPicker.h
 MetricFuncs.h
 MetricMatrixCalc.h
 MMFF.h
 MMPA.h
 MolBundle.hDefines a class for managing bundles of molecules
 MolCatalog.h
 MolCatalogEntry.h
 MolCatalogParams.h
 MolChemicalFeature.h
 MolChemicalFeatureDef.h
 MolChemicalFeatureFactory.h
 MolData3Ddescriptors.h
 MolDescriptors.h
 MolDescriptors3D.h
 MolDraw2D.h
 MolDraw2DCairo.h
 MolDraw2DDetails.h
 MolDraw2DQt.h
 MolDraw2DSVG.h
 MolDraw2DUtils.h
 MolDraw2Dwx.h
 MolDrawing.h
 MolFileStereochem.h
 MolFragmenter.h
 MolHash.h
 MolOps.h
 MolPickler.h
 MolSupplier.h
 MolSurf.hUse MolDescriptors.h in client code
 MolTransforms.h
 MolWriters.h
 MonomerInfo.hDefines Monomer information classes
 MorganFingerprints.h
 MORSE.h
 MQN.hUse MolDescriptors.h in client code
 MultiFPBReader.hClass for reading and searching collections of FPB files
 MultiMolDraw2D.h
 new_canon.h
 MMFF/Nonbonded.h
 UFF/Nonbonded.h
 O3AAlignMolecules.h
 OopBend.h
 OrQuery.h
 MMFF/Params.h
 UFF/Params.h
 Pattern.h
 PBF.h
 PeriodicTable.h
 PMI.h
 point.h
 MMFF/PositionConstraint.h
 UFF/PositionConstraint.h
 PowerEigenSolver.h
 PreprocessRxn.h
 primes.h
 Property.h
 ProximityBonds.h
 pyint_api.h
 PySequenceHolder.h
 python.h
 python_streambuf.h
 Query.h
 QueryAtom.h
 QueryBond.h
 QueryObjects.hPulls in all the query types
 QueryOps.h
 RandomSample.h
 RandomSampleAllBBs.h
 RangeQuery.h
 Ranking.h
 RDAny.h
 RDDepictor.h
 RDF.h
 RDKitBase.hPulls in the core RDKit functionality
 RDKitQueries.hPulls in the RDKit Query functionality
 RDLog.h
 RDProps.h
 RDThreads.h
 RDValue-doublemagic.h
 RDValue-taggedunion.h
 RDValue.h
 Reaction.h
 ReactionFingerprints.h
 ReactionParser.h
 ReactionPickler.h
 ReactionRunner.h
 ReactionUtils.h
 ReCharge.h
 ReducedGraphs.h
 RegisterDescriptor.h
 Resonance.h
 RGroupDecomp.h
 RingInfo.h
 RingMatchTableSet.h
 Rings.hUtility functionality for working with ring systems
 ROMol.hDefines the primary molecule class ROMol as well as associated typedefs
 RWMol.hDefines the editable molecule class RWMol
 SanitException.h
 SanitizeRxn.h
 Seed.h
 SeedSet.h
 SequenceParsers.h
 SequenceWriters.h
 SetQuery.h
 ShapeEncoder.h
 ShapeUtils.h
 SLNAttribs.h
 SLNParse.h
 SLNParseOps.h
 SmartsWrite.h
 SmilesParse.h
 SmilesParseOps.h
 SmilesWrite.h
 Snapshot.h
 SparseBitVect.h
 SparseIntVect.h
 SquareMatrix.h
 Stereo.h
 StreamOps.h
 StretchBend.h
 StripSmallFragments.h
 StructChecker.hContains the public API of the StructChecker
 Subgraphs.hFunctionality for finding subgraphs and paths in molecules
 SubgraphUtils.h
 SubstructLibrary.h
 SubstructMatch.h
 SubstructMatchCustom.h
 SubstructureCache.h
 SubstructUtils.h
 SymmMatrix.h
 Target.h
 TargetMatch.h
 Tautomer.h
 MMFF/TorsionAngle.h
 UFF/TorsionAngle.h
 TorsionAngleM6.h
 MMFF/TorsionConstraint.h
 UFF/TorsionConstraint.h
 TorsionPreferences.h
 Trajectory.h
 Transform.h
 Transform2D.h
 Transform3D.h
 TriangleSmooth.h
 types.h
 UFF.h
 UniformGrid3D.h
 USRDescriptor.hContains the USR descriptor. Use MolDescriptors.h in client code
 Utilites.h
 Utils.h
 utils.h
 Vector.h
 versions.h
 WHIM.h
 XOrQuery.h