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.