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.
