Merge pull request #258 from stefdoerr/master

Fix issue with wrong pkas assigned to terminal residues
Electrostatics · Dec 11, 2021 · a91216d · a91216d
2 parents b5c3c3b + bde74be
commit a91216d
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},
+                {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.")