OESetScoreΒΆ

bool OESetScore(OEChem::OEMolBase&,
                OEDock& dock,
                std::string tag)

Assigns the score of pose, using the OEDock::ScoreLigand method of dock, to float generic data of pose with the given tag.

bool OESetScore(OEChem::OEMolBase&,
                OEScore& score,
                std::string tag)

Assigns the score of pose, using the OEScore::ScoreLigand method of score, to float generic data of pose with the given tag.

bool OESetScore(OEChem::OEMCMolBase& poses,
                OEDock& dock,
                std::string tag,
                bool sortPoses = false)

Assigns the score of each pose of poses, using the OEDock::ScoreLigand method of dock, to float generic data of the pose with the given tag.

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

bool OESetScore(OEChem::OEMCMolBase& poses,
                OEScore& score,
                std::string tag,
                bool sortPoses = false)

Assigns the score of each pose of poses, using the OEScore::ScoreLigand method of score, to float generic data of the pose with the given tag.

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