From 64ac7c007fb7494e51b2e50944396d576cdb79fa Mon Sep 17 00:00:00 2001
From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com>
Date: Tue, 3 Mar 2026 21:26:02 +0000
Subject: [PATCH 1/2] Initial plan


From d9c2d7ecac6a7f2bfa926013f1cc52a0ad7666d3 Mon Sep 17 00:00:00 2001
From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com>
Date: Tue, 3 Mar 2026 21:29:02 +0000
Subject: [PATCH 2/2] Remove redundant local FunctionalGroupInfo/MonomerRole
 class definitions from reaction_detector.py

Co-authored-by: janitha-mahanthe <119646255+janitha-mahanthe@users.noreply.github.com>
---
 AutoREACTER/detectors/reaction_detector.py | 34 ----------------------
 1 file changed, 34 deletions(-)

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:
     """