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
 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
 BoundsMatrix.h
 BoundsMatrixBuilder.h
 MMFF/Builder.h
 UFF/Builder.h
 Canon.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
 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
 EqualityQuery.h
 Exceptions.h
 ExplicitBitVect.h
 Feature.h
 FeatureParser.h
 FileParseException.h
 FileParsers.h
 FileParserUtils.h
 Fingerprints.h
 FMCS.h
 ForceField.h
 FourthDimContrib.h
 FragCatalogEntry.h
 FragCatalogUtils.h
 FragCatGenerator.h
 FragCatParams.h
 FragFPGenerator.h
 FreeChemicalFeature.h
 GasteigerCharges.h
 GasteigerParams.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
 MolCatalog.h
 MolCatalogEntry.h
 MolCatalogParams.h
 MolChemicalFeature.h
 MolChemicalFeatureDef.h
 MolChemicalFeatureFactory.h
 MolDescriptors.h
 MolDraw2D.h
 MolDraw2DCairo.h
 MolDraw2DDetails.h
 MolDraw2DQt.h
 MolDraw2DSVG.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
 MQN.hUse MolDescriptors.h in client code
 new_canon.h
 MMFF/Nonbonded.h
 UFF/Nonbonded.h
 O3AAlignMolecules.h
 OopBend.h
 OrQuery.h
 MMFF/Params.h
 UFF/Params.h
 PeriodicTable.h
 point.h
 MMFF/PositionConstraint.h
 UFF/PositionConstraint.h
 PowerEigenSolver.h
 primes.h
 ProximityBonds.h
 pyint_api.h
 PySequenceHolder.h
 python_streambuf.h
 Query.h
 QueryAtom.h
 QueryBond.h
 QueryObjects.hPulls in all the query types
 QueryOps.h
 RangeQuery.h
 Ranking.h
 RDDepictor.h
 RDKitBase.hPulls in the core RDKit functionality
 RDKitQueries.hPulls in the RDKit Query functionality
 RDLog.h
 Reaction.h
 ReactionFingerprints.h
 ReactionParser.h
 ReactionPickler.h
 ReactionRunner.h
 ReactionUtils.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
 Seed.h
 SeedSet.h
 SetQuery.h
 ShapeEncoder.h
 ShapeUtils.h
 SLNAttribs.h
 SLNParse.h
 SLNParseOps.h
 SmartsWrite.h
 SmilesParse.h
 SmilesParseOps.h
 SmilesWrite.h
 SparseBitVect.h
 SparseIntVect.h
 SquareMatrix.h
 StreamOps.h
 StretchBend.h
 Subgraphs.hFunctionality for finding subgraphs and paths in molecules
 SubgraphUtils.h
 SubstructMatch.h
 SubstructMatchCustom.h
 SubstructureCache.h
 SubstructUtils.h
 SymmMatrix.h
 Target.h
 TargetMatch.h
 MMFF/TorsionAngle.h
 UFF/TorsionAngle.h
 MMFF/TorsionConstraint.h
 UFF/TorsionConstraint.h
 Transform.h
 Transform2D.h
 Transform3D.h
 TriangleSmooth.h
 types.h
 UFF.h
 UniformGrid3D.h
 Utils.h
 utils.h
 Vector.h
 versions.h
 XOrQuery.h