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make template search optional for enhanced efficiency
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mrodobbe committed Oct 1, 2024
1 parent dc43679 commit d06570a
Showing 1 changed file with 2 additions and 1 deletion.
3 changes: 2 additions & 1 deletion src/rxn_insight/reaction.py
Original file line number Diff line number Diff line change
Expand Up @@ -42,6 +42,7 @@ def __init__(
keep_mapping: bool = False,
smirks: pd.DataFrame = None,
fg: pd.DataFrame = None,
search_template: bool = True
):
"""Initializes a Reaction object with reaction details and optional components.
Expand Down Expand Up @@ -71,7 +72,7 @@ def __init__(
self.smirks_db = smirks
self.fg_db = fg
self.classifier = ReactionClassifier(
reaction, rxn_mapper=rxn_mapper, keep_mapping=keep_mapping
reaction, rxn_mapper=rxn_mapper, keep_mapping=keep_mapping, search_template=search_template
)
self.add_agents()
self.reactants, self.products = self.classifier.sanitized_reaction.split(">>")
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