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[Feature] Management Command to Compute and Store Reaction <-> Rule Associations (#453)

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Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#453
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jebus
2026-08-14 20:45:12 +12:00
parent 2d3dca6a75
commit fedd1b5280
6 changed files with 235 additions and 15 deletions
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8
utilities/chem.py
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@ -448,6 +448,7 @@ class FormatConverter(object):
r_smiles: List[str],
standardize: bool = True,
canonicalize_tautomers: bool = True,
return_exact_match: bool = False,
) -> bool:
"""
Check if all SMILES in the left list are covered by (contained in) the right list.
@ -517,8 +518,11 @@ class FormatConverter(object):
standardized_r_smiles.append(smi)
else:
standardized_r_smiles = r_smiles
return len(set(standardized_l_smiles).difference(set(standardized_r_smiles))) == 0
if not return_exact_match:
return len(set(standardized_l_smiles).difference(set(standardized_r_smiles))) == 0
return len(set(standardized_l_smiles).difference(set(standardized_r_smiles))) == 0, set(
standardized_l_smiles
) == set(standardized_r_smiles)
class Standardizer(ABC):