Create mol_id column more carefully

BioinfoMachineLearning · Jan 18, 2025 · de15277 · de15277
1 parent ff32d9b
commit de15277
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/posebench/analysis/inference_analysis.py b/posebench/analysis/inference_analysis.py
@@ -933,7 +933,7 @@ def main(cfg: DictConfig):
             buster = PoseBusters(config="redock", top_n=None)
             buster.config["loading"]["mol_true"]["load_all"] = False
             bust_results = buster.bust_table(mol_table, full_report=cfg.full_report)
-            bust_results["mol_id"] = mol_table["pdb_id"]
+            bust_results.loc[:, "mol_id"] = mol_table["pdb_id"]
 
             bust_results.to_csv(bust_results_filepath, index=False)
             logger.info(