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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Go to the source code of this file.
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.