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.