mgyigit commited on
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5b63f8b
1 Parent(s): d6a7b4d

Update smiles_cor.py

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Files changed (1) hide show
  1. smiles_cor.py +12 -11
smiles_cor.py CHANGED
@@ -1286,15 +1286,16 @@ 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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- df_output = self.remove_smiles_duplicates(df_output, subset="SMILES")
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-
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- # List of columns to drop
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- columns_to_drop = ["CORRECT", "ORIGINAL"]
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-
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- # Check if "INCORRECT" column exists and add it to the list
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- if "INCORRECT" in df_output.columns:
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- columns_to_drop.append("INCORRECT")
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-
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- # Drop the specified columns
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- df_output = df_output.drop(columns=columns_to_drop).dropna()
 
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  return df_output
 
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  df_output["SMILES"] = df_output.apply(lambda row: self.standardization_pipeline(row["CORRECT"]), axis=1)
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+ df_output = self.remove_smiles_duplicates(df_output, subset="SMILES")
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+
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+ # List of columns to drop
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+ columns_to_drop = ["CORRECT", "ORIGINAL"]
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+
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+ # Check if "INCORRECT" column exists and add it to the list
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+ if "INCORRECT" in df_output.columns:
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+ columns_to_drop.append("INCORRECT")
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+
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+ # Drop the specified columns
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+ df_output = df_output.drop(columns=columns_to_drop).dropna()
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+
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  return df_output