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.