OESetScoreComponent

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

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

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

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

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

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

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

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

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

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