better check. previous caused issues with ASP residues

Electrostatics · Dec 1, 2021 · bde74be · bde74be
1 parent cd959ce
commit bde74be
Showing 1 changed file with 1 addition and 1 deletion.
diff --git 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 if row["res_name"] == row["group_type"]},
+                {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.")