From df51bd1ef512b116d1d3d13cb6026f9ed6e5ace0 Mon Sep 17 00:00:00 2001
From: ChongLu121 <luchong121@outlook.com>
Date: Fri, 15 Jul 2022 09:53:54 +0800
Subject: [PATCH] update

---
 secse/evaluate/docking.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/secse/evaluate/docking.py b/secse/evaluate/docking.py
index 8ea3659..d4ee49f 100755
--- a/secse/evaluate/docking.py
+++ b/secse/evaluate/docking.py
@@ -63,6 +63,7 @@ def check_mols(workdir, program):
             except ValueError:
                 print("Failed check: ", i)
                 continue
+            new = Chem.AddHs(new, addCoords=True)
             Chem.MolToMolFile(new, sdf_path)
             if program == 0:
                 with open(pdb_path, "r") as pdb: