RDKit
Open-source cheminformatics and machine learning.
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
Generated on Fri Jun 12 2020 19:04:45 for RDKit by
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