diff --git a/AutoREACTER/detectors/reaction_detector.py b/AutoREACTER/detectors/reaction_detector.py index 3fcd5e7..8f4f5c2 100644 --- a/AutoREACTER/detectors/reaction_detector.py +++ b/AutoREACTER/detectors/reaction_detector.py @@ -58,40 +58,6 @@ class EmptyReactionListError(Exception): This should be prevented by the reaction_selection method, but this error serves as a safeguard.""" pass -@dataclass(slots=True, frozen=True) -class FunctionalGroupInfo: - """ - Stores metadata about a specific functional group detected in a molecule. - - Attributes: - functionality_type: Category of the group (e.g., 'vinyl', 'diol'). - fg_name: Human-readable name of the functional group. - fg_smarts_1: Primary SMARTS pattern for detection. - fg_count_1: Number of occurrences of the primary pattern. - fg_smarts_2: Secondary SMARTS pattern (optional). - fg_count_2: Number of occurrences of the secondary pattern (optional). - """ - functionality_type: str - fg_name: str - fg_smarts_1: str - fg_count_1: int - fg_smarts_2: Optional[str] = None - fg_count_2: Optional[int] = None - -@dataclass(slots=True, frozen=True) -class MonomerRole: - """ - Represents a monomer and its associated functional groups. - - Attributes: - smiles: SMILES string of the monomer. - name: Identifier or name of the monomer. - functionalities: A tuple of FunctionalGroupInfo objects present in this monomer. - """ - smiles: str - name: str - functionalities: Tuple[FunctionalGroupInfo, ...] - @dataclass(slots=True, frozen=True) class ReactionTemplate: """