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34 changes: 0 additions & 34 deletions AutoREACTER/detectors/reaction_detector.py
Original file line number Diff line number Diff line change
Expand Up @@ -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:
"""
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