OESetSDScoreComponentΒΆ

bool OESetSDScoreComponent(OEChem::OEMolBase& pose,
                           OEDock& dock,
                           std::string component,
                           std::string sdtag)

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

bool OESetSDScoreComponent(OEChem::OEMolBase& pose,
                           OEScore& score,
                           std::string component,
                           std::string sdtag)

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

bool OESetSDScoreComponent(OEChem::OEMCMolBase& poses,
                           OEDock& dock,
                           std::string component,
                           std::string sdtag,
                           bool sortPoses = false)

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

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

bool OESetSDScoreComponent(OEChem::OEMCMolBase& poses,
                           OEscoreBase& score,
                           std::string component,
                           std::string sdtag,
                           bool sortPoses = false)

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

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