OESetSDScoreΒΆ

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

Assigns the score of pose, using the OEDock::ScoreLigand method of dock, to SD data of pose with the given sdtag.

bool OESetSDScore(OEChem::OEMolBase& pose,
                  OEPosit& poser,
                  std::string sdtag)

Assigns the score of pose, using the OEPosit::ScoreLigand method of poser, to SD data of pose with the given sdtag.

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

Assigns the score of pose, using the OEScore::ScoreLigand method of score, to SD data of pose with the given sdtag.

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

Assigns the score of each pose of poses, using the OEDock::ScoreLigand method of dock, to SD data of the pose with the given sdtag.

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

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

Assigns the score of each pose of poses, using the OEScore::ScoreLigand method of score, to SD data of the pose with the given sdtag.

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