isomorphism.h File Reference

OBIsomorphismMapper class for finding isomorphisms. More...

#include <openbabel/mol.h>
This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

Classes

class  OBIsomorphismMapper
 Abstract class defining interface for isomorphism (i.e. substructure) searches. More...
class  OBIsomorphismMapper::Functor
 Functor base class to be used in combination with MapGeneric. More...

Namespaces

namespace  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.

 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Defines