RDKit
Open-source cheminformatics and machine learning.
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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.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
AtomPairs.h
MMFF/AtomTyper.h
UFF/AtomTyper.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
BoundsMatrix.h
BoundsMatrixBuilder.h
MMFF/Builder.h
UFF/Builder.h
Canon.h
Catalog.h
CatalogEntry.h
CatalogParams.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
Contrib.h
MMFF/Contribs.h
UFF/Contribs.h
CorrMatGenerator.h
Crippen.h
Use
MolDescriptors.h
in client code
DatastructsException.h
DebugTrace.h
DepictUtils.h
details.h
Dict.h
Defines 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.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
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
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.h
Use
MolDescriptors.h
in client code
MolTransforms.h
MolWriters.h
MonomerInfo.h
Defines Monomer information classes
MorganFingerprints.h
MQN.h
Use
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.h
Pulls in all the query types
QueryOps.h
RangeQuery.h
Ranking.h
RDDepictor.h
RDKitBase.h
Pulls in the core
RDKit
functionality
RDKitQueries.h
Pulls in the
RDKit
Query functionality
RDLog.h
Reaction.h
ReactionFingerprints.h
ReactionParser.h
ReactionPickler.h
ReactionRunner.h
ReactionUtils.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
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.h
Functionality 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
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