Spaces:
Running
Running
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):
|
|
| 1278 |
SRC)
|
| 1279 |
|
| 1280 |
df_output["SMILES"] = df_output.apply(lambda row: self.standardization_pipeline(row["CORRECT"]), axis=1)
|
| 1281 |
-
|
| 1282 |
-
|
|
|
|
|
|
|
| 1283 |
|
| 1284 |
return df_output
|
|
|
|
| 1278 |
SRC)
|
| 1279 |
|
| 1280 |
df_output["SMILES"] = df_output.apply(lambda row: self.standardization_pipeline(row["CORRECT"]), axis=1)
|
| 1281 |
+
|
| 1282 |
+
cols_to_drop = ["CORRECT", "INCORRECT", "ORIGINAL"]
|
| 1283 |
+
cols_present = [col for col in cols_to_drop if col in df_output.columns]
|
| 1284 |
+
df_output = self.remove_smiles_duplicates(df_output, subset="SMILES").drop(columns=cols_present).dropna()
|
| 1285 |
|
| 1286 |
return df_output
|