diff --git a/pdb2pqr/main.py b/pdb2pqr/main.py index 0216e543..65b5e042 100644 --- a/pdb2pqr/main.py +++ b/pdb2pqr/main.py @@ -637,7 +637,7 @@ def non_trivial(args, biomolecule, ligand, definition, is_cif): biomolecule.apply_pka_values( forcefield_.name, args.ph, - {f"{row['res_name']} {row['res_num']} {row['chain_id']}": row["pKa"] for row in pka_df}, + {f"{row['res_name']} {row['res_num']} {row['chain_id']}": row["pKa"] for row in pka_df if row["group_label"].startswith(row["res_name"])}, ) _LOGGER.info("Adding hydrogens to biomolecule.")