diff --git a/posebench/analysis/inference_analysis.py b/posebench/analysis/inference_analysis.py index 26f27a2..0580315 100644 --- 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(