OESetScoreComponentΒΆ

bool OESetScoreComponent(OEChem::OEMolBase& pose,
                         OEDock& dock,
                         std::string component,
                         std::string tag)

Assigns the component of pose’s score, calculated with dock’s OEDock.ScoreLigandComponent method, to pose’s float generic data (with tag tag) on pose.

bool OESetScoreComponent(OEChem::OEMolBase& pose,
                         OEScore& score,
                         std::string component,
                         std::string tag)

Assigns the component of pose’s score, calculated with score’s OEScore.ScoreLigandComponent method, to pose’s float generic data (with tag tag) on pose.

bool OESetScoreComponent(OEChem::OEMCMolBase& pose,
                         OEDock& dock,
                         std::string component,
                         std::string tag,
                         bool sortPoses = false)

Assigns the component of the score of each pose of poses, calculated with dock’s OEDock.ScoreLigandComponent method, to float generic data (with tag tag) on the pose.

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

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

Assigns the component of the score of each pose of poses, calculated with score’s OEScore.ScoreLigandComponent method, to float generic data (with tag tag) on the pose.

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