File List
Here is a list of all files with brief descriptions:

AcidBaseCatalogEntry.h |
AcidBaseCatalogParams.h |
AcidBaseCatalogUtils.h |
AlignMolecules.h |
AlignPoints.h |
AndQuery.h |
MMFF/AngleBend.h |
UFF/AngleBend.h |
MMFF/AngleConstraint.h |
UFF/AngleConstraint.h |
Atom.h | Defines the Atom class and associated typedefs
atomic_data.h | No user-serviceable parts inside
AtomIterators.h | Various tools for iterating over a molecule's Atoms
AtomPairGenerator.h |
AtomPairs.h |
MMFF/AtomTyper.h |
UFF/AtomTyper.h |
AUTOCORR2D.h |
AUTOCORR3D.h |
BadFileException.h |
base64.h | Functionality for base64 encoding/decoding
BFGSOpt.h |
BitOps.h | Contains general bit-comparison and similarity operations
BitVect.h |
BitVects.h | Pulls in all the BitVect classes
BitVectUtils.h |
Bond.h |
BondIterators.h | Various tools for iterating over a molecule's Bonds
MMFF/BondStretch.h |
UFF/BondStretch.h |
boost_numpy.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 |
Charge.h |
ChemicalFeature.h |
ChemTransforms.h |
Chirality.h | Not intended for client-code use
ChiralSet.h |
ChiralViolationContrib.h |
Composition2N.h |
Conformer.h |
ConnectivityDescriptors.h | Use MolDescriptors.h in client code
Conrec.h |
Contrib.h |
MMFF/Contribs.h | This convenience include pulls in all the other MMFF include files
UFF/Contribs.h | This convenience include pulls in all the other UFF include files
CorrMatGenerator.h |
Crippen.h | Use MolDescriptors.h in client code
Data3Ddescriptors.h |
DatastructsException.h |
DatastructsStreamOps.h |
DebugTrace.h |
DepictUtils.h |
details.h |
MolInterchange/details.h |
Dict.h | Defines the Dict class
DiscreteDistMat.h |
DiscreteValueVect.h |
MMFF/DistanceConstraint.h |
UFF/DistanceConstraint.h |
DistGeomUtils.h |
DistPicker.h |
DistViolationContrib.h |
DuplicatedSeedCache.h |
EEM.h |
EmbeddedFrag.h |
Embedder.h |
Enumerate.h | Contains 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 |
export.h |
Feature.h |
FeatureParser.h |
FFConvenience.h |
FileParseException.h |
FileParsers.h |
FileParserUtils.h |
FilterCatalog.h |
FilterCatalogEntry.h |
FilterMatcherBase.h |
FilterMatchers.h |
Filters.h |
FingerprintGenerator.h |
Fingerprints.h |
FingerprintUtil.h |
FMCS.h |
ForceField.h |
FourthDimContrib.h |
FPBReader.h | Simple class for reading and searching FPB files
FragCatalogEntry.h |
FragCatalogUtils.h |
FragCatGenerator.h |
FragCatParams.h |
FragFPGenerator.h |
Fragment.h |
FragmentCatalogEntry.h |
FragmentCatalogParams.h |
FragmentCatalogUtils.h |
FreeChemicalFeature.h |
FunctionalGroupHierarchy.h |
GasteigerCharges.h |
GasteigerParams.h |
GETAWAY.h |
Graph.h |
GraphMol.h | Pulls 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 |
LeaderPicker.h |
LessEqualQuery.h |
LessQuery.h |
Lipinski.h | Contains Lipinski and Lipinski-like descriptors. Use MolDescriptors.h in client code
LocaleSwitcher.h |
MACCS.h |
MatchTable.h |
Matrix.h |
MaximumCommonSubgraph.h |
MaxMinPicker.h |
Metal.h |
MetricFuncs.h |
MetricMatrixCalc.h |
mf.h |
MMFF.h |
MMPA.h |
MolBundle.h | Defines 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 |
MolFileStereochem.h |
MolFragmenter.h |
MolHash.h |
MolInterchange.h | Contains the public API for the convertors to/from the commonchem interchange format
MolOps.h |
MolPickler.h |
MolSGroupParsing.h |
MolSGroupWriting.h |
MolStandardize.h |
MolSupplier.h |
MolSurf.h | Use MolDescriptors.h in client code
MolTransforms.h |
MolWriters.h |
MonomerInfo.h | Defines Monomer information classes
MorganFingerprints.h |
MorganGenerator.h |
MORSE.h |
MQN.h | Use MolDescriptors.h in client code
MultiFPBReader.h | Class for reading and searching collections of FPB files
MultiMolDraw2D.h |
new_canon.h |
nmmolhash.h |
MMFF/Nonbonded.h |
UFF/Nonbonded.h |
Normalize.h |
NullQueryAlgebra.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.h | Pulls in all the query types
QueryOps.h |
RandomSample.h |
RandomSampleAllBBs.h |
RangeQuery.h |
Ranking.h |
RDAny.h |
RDConfig.h |
RDDepictor.h |
RDF.h |
RDKitBase.h | Pulls in the core `RDKit` functionality
RDKitFPGenerator.h |
RDKitQueries.h | Pulls 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.h | Utility functionality for working with ring systems
ROMol.h | Defines the primary molecule class `ROMol` as well as associated typedefs
RWMol.h | Defines 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 |
StereoGroup.h | Defines the class StereoGroup which stores relationships between the absolute configurations of atoms within a structure
StreamOps.h |
StretchBend.h |
StripSmallFragments.h |
StructChecker.h | Contains the public API of the StructChecker
StructCheckerOptions.h |
Subgraphs.h | Functionality for finding subgraphs and paths in molecules
SubgraphUtils.h |
SubstanceGroup.h | Defines the SubstanceGroup class
SubstructLibrary.h |
SubstructLibrarySerialization.h |
SubstructMatch.h |
SubstructMatchCustom.h |
SubstructureCache.h |
SubstructUtils.h |
SymmMatrix.h |
Target.h |
TargetMatch.h |
MolStandardize/Tautomer.h |
StructChecker/Tautomer.h |
TautomerCatalogEntry.h |
TautomerCatalogParams.h |
TautomerCatalogUtils.h |
TopologicalTorsionGenerator.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 |
TransformCatalogEntry.h |
TransformCatalogParams.h |
TransformCatalogUtils.h |
TriangleSmooth.h |
types.h |
UFF.h |
UniformGrid3D.h |
USRDescriptor.h | Contains the USR descriptor. Use MolDescriptors.h in client code
Utilites.h |
Utils.h |
utils.h |
Validate.h |
Vector.h |
versions.h |
WHIM.h |
XOrQuery.h |