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.