OESetEnergyScore¶

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.