OESetEnergyScore

OESetEnergyScore(ligand: Union[OEGraphMol,OEMol,OEQMol],
                 scoreFxn: OEDock) -> bool

Sets the energy of pose (OEMolBase.GetEnergy) to the score of the pose calculated with the OEDock.ScoreLigand method of dock.

OESetEnergyScore(ligand: Union[OEGraphMol,OEMol,OEQMol],
                 scoreFxn: OEScore) -> bool

Sets the energy of pose (OEMolBase.GetEnergy) to the score of the pose calculated with the OEScore.ScoreLigand method of score.

OESetEnergyScore(ligand: OEMol, scoreFxn: OEDock,
                 sortPoses: bool = False) -> bool

Sets the energy of each pose of poses (OEMolBase.GetEnergy) to the score of the pose calculated with the OEDock.ScoreLigand method of dock.

If sortPoses is true the poses of will also be sorted by score.

OESetEnergyScore(ligand: OEMol, scoreFxn: OEScore,
                 sortPoses: bool = False) -> bool

Sets the energy of each pose of poses (OEMolBase.GetEnergy) to the score of the pose calculated with the OEScore.ScoreLigand method of score.

If sortPoses is true the poses will also be sorted by score.