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

Directories

directory  ChemReactions
 
directory  ChemTransforms
 
directory  Depictor
 
directory  Descriptors
 
directory  DistGeomHelpers
 
directory  FileParsers
 
directory  FilterCatalog
 
directory  Fingerprints
 
directory  FMCS
 
directory  ForceFieldHelpers
 
directory  FragCatalog
 
directory  MMPA
 
directory  MolAlign
 
directory  MolCatalog
 
directory  MolChemicalFeatures
 
directory  MolDraw2D
 
directory  MolHash
 
directory  MolInterchange
 
directory  MolStandardize
 
directory  MolTransforms
 
directory  PartialCharges
 
directory  ReducedGraphs
 
directory  RGroupDecomposition
 
directory  ShapeHelpers
 
directory  SLNParse
 
directory  SmilesParse
 
directory  StructChecker
 
directory  Subgraphs
 
directory  Substruct
 
directory  SubstructLibrary
 
directory  Trajectory
 

Files

file  Atom.h [code]
 Defines the Atom class and associated typedefs.
 
file  atomic_data.h [code]
 No user-serviceable parts inside.
 
file  AtomIterators.h [code]
 various tools for iterating over a molecule's Atoms.
 
file  Bond.h [code]
 
file  BondIterators.h [code]
 various tools for iterating over a molecule's Bonds
 
file  Canon.h [code]
 
file  Chirality.h [code]
 Not intended for client-code use.
 
file  Conformer.h [code]
 
file  details.h [code]
 
file  GraphMol.h [code]
 pulls in RWMol and ROMol
 
file  MolBundle.h [code]
 Defines a class for managing bundles of molecules.
 
file  MolOps.h [code]
 
file  MolPickler.h [code]
 
file  MonomerInfo.h [code]
 Defines Monomer information classes.
 
file  new_canon.h [code]
 
file  PeriodicTable.h [code]
 
file  QueryAtom.h [code]
 
file  QueryBond.h [code]
 
file  QueryOps.h [code]
 
file  RDKitBase.h [code]
 pulls in the core RDKit functionality
 
file  RDKitQueries.h [code]
 pulls in the RDKit Query functionality
 
file  Resonance.h [code]
 
file  RingInfo.h [code]
 
file  Rings.h [code]
 utility functionality for working with ring systems
 
file  ROMol.h [code]
 Defines the primary molecule class ROMol as well as associated typedefs.
 
file  RWMol.h [code]
 Defines the editable molecule class RWMol.
 
file  SanitException.h [code]
 
file  StereoGroup.h [code]
 Defines the class StereoGroup which stores relationships between the absolute configurations of atoms within a structure.