OESetEnergyScoreΒΆ

bool OESetEnergyScore(OEChem::OEMolBase& pose,
                      OEDock& dock)

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

bool OESetEnergyScore(OEChem::OEMolBase& pose,
                      OEScore& score)

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

bool OESetEnergyScore(OEChem::OEMCMolBase& poses,
                      OEDock& dock,
                      bool sortPoses = false)

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.

bool OESetEnergyScore(OEChem::OEMCMolBase& poses,
                      OEScore& score,
                      bool sortPoses = false)

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.