OESetSDScore

OESetSDScore(ligand: Union[OEGraphMol,OEMol,OEQMol], scoreFxn: OEDock,
             tag: str) -> bool

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

OESetSDScore(ligand: Union[OEGraphMol,OEMol,OEQMol],
             scoreFxn: OEPosit, tag: str) -> bool
OESetSDScore(ligand: Union[OEGraphMol,OEMol,OEQMol], scoreFxn: OEPosit) -> bool

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

OESetSDScore(ligand: Union[OEGraphMol,OEMol,OEQMol],
             scoreFxn: OEScore, tag: str) -> bool

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

OESetSDScore(ligand: OEMol, scoreFxn: OEDock, tag: str,
             sortPoses: bool = False) -> bool
OESetSDScore(ligand: OEMol, scoreFxn: OEPosit, tag: str,
             sortPoses: bool = False) -> bool

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.

OESetSDScore(ligand: OEMol, scoreFxn: OEScore, tag: str,
             sortPoses: bool = False) -> bool
OESetSDScore(ligand: OEMol, scoreFxn: OEPosit, tag: str,
             sortPoses: bool = False) -> bool

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.