RDKit
Open-source cheminformatics and machine learning.
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GraphMol Directory Reference

Directories

 Abbreviations
 
 ChemReactions
 
 ChemTransforms
 
 CIPLabeler
 
 Depictor
 
 Deprotect
 
 Descriptors
 
 DetermineBonds
 
 DistGeomHelpers
 
 FileParsers
 
 FilterCatalog
 
 Fingerprints
 
 FMCS
 
 ForceFieldHelpers
 
 FragCatalog
 
 GeneralizedSubstruct
 
 GenericGroups
 
 MarvinParse
 
 MMPA
 
 MolAlign
 
 MolCatalog
 
 MolChemicalFeatures
 
 MolDraw2D
 
 MolEnumerator
 
 MolHash
 
 MolInterchange
 
 MolStandardize
 
 MolTransforms
 
 PartialCharges
 
 RascalMCES
 
 ReducedGraphs
 
 RGroupDecomposition
 
 ScaffoldNetwork
 
 ShapeHelpers
 
 SLNParse
 
 SmilesParse
 
 StructChecker
 
 Subgraphs
 
 Substruct
 
 SubstructLibrary
 
 TautomerQuery
 
 Trajectory
 

Files

 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.
 
 Bond.h
 
 BondIterators.h
 various tools for iterating over a molecule's Bonds
 
 Canon.h
 
 Chirality.h
 
 Conformer.h
 
 details.h
 
 GraphMol.h
 pulls in RWMol and ROMol
 
 MolBundle.h
 Defines a class for managing bundles of molecules.
 
 MolOps.h
 
 MolPickler.h
 
 MonomerInfo.h
 Defines Monomer information classes.
 
 new_canon.h
 
 PeriodicTable.h
 
 QueryAtom.h
 
 QueryBond.h
 
 QueryOps.h
 
 RDKitBase.h
 pulls in the core RDKit functionality
 
 RDKitQueries.h
 pulls in the RDKit Query functionality
 
 Resonance.h
 
 RingInfo.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
 
 StereoGroup.h
 Defines the class StereoGroup which stores relationships between the absolute configurations of atoms within a structure.
 
 SubstanceGroup.h
 Defines the SubstanceGroup class.