bbprepared.TargetTorsion¶ class bbprepared.TargetTorsion(ensemble, selector, target_value)[source]¶ Bases: TargetProcess Get the molecule with the closest torsion to the target. Methods Parameters: ensemble (Ensemble) selector (Selector) target_value (float) calculate_all_scores()¶ Return type: None calculate_score(conformer, conformer_id)¶ Parameters: conformer (Conformer) conformer_id (int) Return type: float calculate_value(conformer, conformer_id)¶ Parameters: conformer (Conformer) conformer_id (int) Return type: float get_all_scores()¶ Return type: Iterable[float] get_all_scores_by_id()¶ Return type: dict[int, float] get_best()¶ Return type: Conformer get_best_id()¶ Return type: int get_data()¶ Return type: dict[str, float] get_minimum()¶ Return type: Conformer get_minimum_id()¶ Return type: int