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make template search optional for enhanced efficiency
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src/rxn_insight/reaction.py

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Original file line numberDiff line numberDiff line change
@@ -42,6 +42,7 @@ def __init__(
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keep_mapping: bool = False,
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smirks: pd.DataFrame = None,
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fg: pd.DataFrame = None,
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search_template: bool = True
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):
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"""Initializes a Reaction object with reaction details and optional components.
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@@ -71,7 +72,7 @@ def __init__(
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self.smirks_db = smirks
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self.fg_db = fg
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self.classifier = ReactionClassifier(
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reaction, rxn_mapper=rxn_mapper, keep_mapping=keep_mapping
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reaction, rxn_mapper=rxn_mapper, keep_mapping=keep_mapping, search_template=search_template
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)
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self.add_agents()
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self.reactants, self.products = self.classifier.sanitized_reaction.split(">>")

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