conformersearch.h File Reference

#include <openbabel/mol.h>
#include <openbabel/rotor.h>
#include <openbabel/rotamer.h>

Go to the source code of this file.

Classes
class	OBConformerFilter
class	OBConformerFilters
class	OBStericConformerFilter
class	OBConformerScore
class	OBRMSDConformerScore
class	OBEnergyConformerScore
class	OBMinimizingEnergyConformerScore
class	OBMinimizingRMSDConformerScore
class	OBConformerSearch

Namespaces
	OpenBabel

Typedefs
typedef std::vector< int >	RotorKey
typedef std::vector< RotorKey >	RotorKeys
typedef std::map< std::vector< int >, double >	mapRotorEnergy

Detailed Description

Conformer searching using genetic algorithm.