conformersearch.h File Reference

Conformer searching using genetic algorithm. More...

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

class  OBConformerFilter
 Interface used by OBConformerSearch for filtering conformers. More...
class  OBConformerFilters
 Class for combining OBConformerFilter objects. More...
class  OBStericConformerFilter
 A steric conformer filter class. More...
class  OBConformerScore
 Interface used by OBConformerSearch for scoring conformers. More...
class  OBRMSDConformerScore
 A RMSD conformer scoring class. More...
class  OBEnergyConformerScore
 A lowest energy conformer scoring class. More...
class  OBMinimizingEnergyConformerScore
 A lowest energy conformer scoring class (after minimization). More...
class  OBConformerSearch
 Conformer searching using genetic algorithm. See Conformer Searching. More...

Namespaces

namespace  OpenBabel

Typedefs

typedef std::vector< int > RotorKey
typedef std::vector< RotorKey > RotorKeys

Detailed Description

Conformer searching using genetic algorithm.

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