OESetEnergyScoreComponentΒΆ

bool OESetEnergyScoreComponent(OEChem::OEMolBase& pose,
                               OEDock& dock,
                               std::string component)

Sets the energy of pose (OEMolBase.GetEnergy) to the component of the score calculated with dock’s OEDock.ScoreLigandComponent method.

bool OESetEnergyScoreComponent(OEChem::OEMolBase& pose,
                               OEScore& score,
                               std::string component)

Sets the energy of pose (OEMolBase.GetEnergy) to the component of the score calculated with score’s OEScore.ScoreLigandComponent method.

bool OESetEnergyScoreComponent(OEChem::OEMCMolBase& pose,
                               OEDock& dock,
                               std::string component,
                               bool sortPoses = false)

Sets the energy of each pose of poses (OEMolBase.GetEnergy) to the component of the score calculate with dock’s OEDock.ScoreLigandComponent method.

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

bool OESetEnergyScoreComponent(OEChem::OEMCMolBase& pose,
                               OEScore& score,
                               std::string component,
                               bool sortPoses = false)

Sets the energy of each pose of poses (OEMolBase.GetEnergy) to the component of the score calculated with score’s OEScore.ScoreLigandComponent method.

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