isomorphism.h File Reference

#include <openbabel/bitvec.h>

Go to the source code of this file.

Classes
class	OBIsomorphismMapper
class	OBIsomorphismMapper::Functor

Namespaces
	OpenBabel

Typedefs
typedef OBIsomorphismMapper::Mapping	Automorphism
typedef OBIsomorphismMapper::Mappings	Automorphisms

Functions
bool	MapsTo (const OBIsomorphismMapper::Mapping &map, unsigned int queryIndex, unsigned int &queriedIndex)
bool	FindAutomorphisms (OBMol *mol, std::vector< OBIsomorphismMapper::Mapping > &aut, const std::vector< unsigned int > &symmetry_classes, const OBBitVec &mask=OBBitVec(), std::size_t maxMemory=3000000)
bool	FindAutomorphisms (OBMol *mol, std::vector< OBIsomorphismMapper::Mapping > &aut, const OBBitVec &mask=OBBitVec(), std::size_t maxMemory=3000000)
void	FindAutomorphisms (OBIsomorphismMapper::Functor &functor, OBMol *mol, const std::vector< unsigned int > &symmetry_classes, const OBBitVec &mask=OBBitVec())

Detailed Description

OBIsomorphismMapper class for finding isomorphisms.