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.