Open Babel: isomorphism.h File Reference

Classes | Namespaces | Typedefs | Functions

# isomorphism.h File Reference

OBIsomorphismMapper class for finding isomorphisms. More...

`#include <openbabel/mol.h>`

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## 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.

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