RDCode: File Index

# File List

Here is a list of all files with brief descriptions:

AlignMolecules.h [code] |
AlignPoints.h [code] |
AndQuery.h [code] |
AngleBend.h [code] |
Atom.h [code] | Defines the Atom class and associated typedefs
atomic_data.h [code] | No user-serviceable parts inside
AtomIterators.h [code] | Various tools for iterating over a molecule's Atoms
AtomPairs.h [code] | Use MolDescriptors.h in client code
AtomProps.h [code] |
AtomTyper.h [code] |
BadFileException.h [code] |
base64.h [code] | Functionality for base64 encoding/decoding
BFGSOpt.h [code] |
BitOps.h [code] | Contains general bit-comparison and similarity operations
BitVect.h [code] |
BitVects.h [code] | Pulls in all the BitVect classes
BitVectUtils.h [code] |
Bond.h [code] |
BondIterators.h [code] | Various tools for iterating over a molecule's Bonds
BondProps.h [code] |
BondStretch.h [code] |
BoundsMatrix.h [code] |
BoundsMatrixBuilder.h [code] |
Builder.h [code] |
Canon.h [code] |
Catalog.h [code] |
CatalogEntry.h [code] |
CatalogParams.h [code] |
cEntropy.h [code] |
ChemicalFeature.h [code] |
ChemTransforms.h [code] |
Chirality.h [code] | Not intended for client-code use
ChiralSet.h [code] |
ChiralViolationContrib.h [code] |
Clustering.h [code] |
Conformer.h [code] |
Contrib.h [code] |
Contribs.h [code] | This convenience include pulls in all the other UFF include files
CorrMatGenerator.h [code] |
cQuantize.h [code] |
Crippen.h [code] | Use MolDescriptors.h in client code
DatastructsException.h [code] |
DepictUtils.h [code] |
Dict.h [code] | Defines the Dict class
DiscreteDistMat.h [code] |
DiscreteValueVect.h [code] |
DistanceConstraint.h [code] |
DistGeomUtils.h [code] |
DistPicker.h [code] |
DistViolationContrib.h [code] |
EmbeddedFrag.h [code] |
Embedder.h [code] |
EqualityQuery.h [code] |
Exceptions.h [code] |
ExplicitBitVect.h [code] |
Feature.h [code] |
FeatureParser.h [code] |
FileParseException.h [code] |
FileParsers.h [code] |
Fingerprints.h [code] |
ForceField.h [code] |
FourthDimContrib.h [code] |
FragCatalogEntry.h [code] |
FragCatalogUtils.h [code] |
FragCatGenerator.h [code] |
FragCatParams.h [code] |
FragFPGenerator.h [code] |
FreeChemicalFeature.h [code] |
GasteigerCharges.h [code] |
GasteigerParams.h [code] |
GraphMol.h [code] | Pulls in RWMol and ROMol
GreaterEqualQuery.h [code] |
GreaterQuery.h [code] |
Grid3D.h [code] |
GridUtils.h [code] |
HierarchicalClusterPicker.h [code] |
InfoBitRanker.h [code] |
InfoGainFuncs.h [code] |
SLNParse/InputFiller.h [code] |
SmilesParse/InputFiller.h [code] |
Invariant.h [code] |
LessEqualQuery.h [code] |
LessQuery.h [code] |
Matrix.h [code] |
MaxMinPicker.h [code] |
MetricFuncs.h [code] |
MetricMatrixCalc.h [code] |
MolCatalog.h [code] |
MolCatalogEntry.h [code] |
MolCatalogParams.h [code] |
MolChemicalFeature.h [code] |
MolChemicalFeatureDef.h [code] |
MolChemicalFeatureFactory.h [code] |
MolDescriptors.h [code] |
MolFileStereochem.h [code] |
MolOps.h [code] |
MolPickler.h [code] |
MolSupplier.h [code] |
MolSurf.h [code] | Use MolDescriptors.h in client code
MolTransforms.h [code] |
MolWriters.h [code] |
MorganFingerprints.h [code] |
Nonbonded.h [code] |
OrQuery.h [code] |
Params.h [code] |
PeriodicTable.h [code] |
point.h [code] |
PowerEigenSolver.h [code] |
primes.h [code] |
PySequenceHolder.h [code] |
Query.h [code] |
QueryAtom.h [code] |
QueryBond.h [code] |
QueryObjects.h [code] | Pulls in all the query types
QueryOps.h [code] |
RangeQuery.h [code] |
RankAtoms.h [code] |
RDDepictor.h [code] |
RDKitBase.h [code] | Pulls in the core `RDKit` functionality
RDKitQueries.h [code] | Pulls in the `RDKit` Query functionality
RDLog.h [code] |
Reaction.h [code] |
ReactionParser.h [code] |
RingInfo.h [code] |
Rings.h [code] | Utility functionality for working with ring systems
ROMol.h [code] | Defines the primary molecule class `ROMol` as well as associated typedefs
RWMol.h [code] | Defines the editable molecule class `RWMol`
SanitException.h [code] |
SetQuery.h [code] |
ShapeEncoder.h [code] |
ShapeUtils.h [code] |
SLNAttribs.h [code] |
SLNParse.h [code] |
SLNParseOps.h [code] |
SmartsWrite.h [code] |
SmilesParse.h [code] |
SmilesParseOps.h [code] |
SmilesWrite.h [code] |
SparseBitVect.h [code] |
SparseIntVect.h [code] |
SquareMatrix.h [code] |
StreamOps.h [code] |
Subgraphs.h [code] | Functionality for finding subgraphs and paths in molecules
SubgraphUtils.h [code] |
SubstructMatch.h [code] |
SubstructUtils.h [code] |
SymmMatrix.h [code] |
TorsionAngle.h [code] |
Transform.h [code] |
Transform2D.h [code] |
Transform3D.h [code] |
TriangleSmooth.h [code] |
types.h [code] |
UniformGrid3D.h [code] |
Utils.h [code] |
utils.h [code] |
Vector.h [code] |
XOrQuery.h [code] |