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fix format
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TieuLongPhan committed Nov 4, 2024
1 parent dfd93b9 commit 90fd32f
Showing 1 changed file with 5 additions and 5 deletions.
10 changes: 5 additions & 5 deletions synutility/SynIO/Format/dg_to_gml.py
Original file line number Diff line number Diff line change
Expand Up @@ -93,7 +93,8 @@ def printGraph(g):

def fit(self, dg, origSmiles):
"""
Matches the original SMILES to a list of generated reaction SMILES and returns the parsed reaction.
Matches the original SMILES to a list of generated reaction SMILES and
returns the parsed reaction.
Parameters:
- dg (DataGenerator): The data generator instance containing the reactions.
Expand All @@ -106,12 +107,11 @@ def fit(self, dg, origSmiles):
res = DGToGML.getReactionSmiles(dg)
smiles_list = [value for values in res.values() for value in values]


smiles_standard = [self.standardizer.fit(rsmi, True, True)
for rsmi in smiles_list]
smiles_standard = [
self.standardizer.fit(rsmi, True, True) for rsmi in smiles_list
]
origSmiles_standard = self.standardizer.fit(origSmiles, True, True)


for index, value in enumerate(smiles_standard):
if value == origSmiles_standard:
return self.parseReactionSmiles(smiles_list[index])
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