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Update src/util/smiles_cor.py
Browse files- src/util/smiles_cor.py +4 -2
src/util/smiles_cor.py
CHANGED
@@ -1278,7 +1278,9 @@ class smi_correct(object):
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df_output["SMILES"] = df_output.apply(lambda row: self.standardization_pipeline(row["CORRECT"]), axis=1)
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return df_output
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SRC)
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df_output["SMILES"] = df_output.apply(lambda row: self.standardization_pipeline(row["CORRECT"]), axis=1)
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cols_to_drop = ["CORRECT", "INCORRECT", "ORIGINAL"]
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cols_present = [col for col in cols_to_drop if col in df_output.columns]
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df_output = self.remove_smiles_duplicates(df_output, subset="SMILES").drop(columns=cols_present).dropna()
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return df_output
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