Merge pull request prody#1991 from jamesmkrieger/chHB_no_lig

bug fix chainsHB no ligand
karolamik13 · Nov 15, 2024 · e20a87c · e20a87c
2 parents 1389bda + 8d64b00
commit e20a87c
Showing 1 changed file with 5 additions and 3 deletions.
diff --git a/prody/proteins/interactions.py b/prody/proteins/interactions.py
@@ -710,9 +710,11 @@ def calcChHydrogenBonds(atoms, **kwargs):
 
         ChainsHBs = [ i for i in HBS_calculations if str(i[2]) != str(i[5]) ]
         if not ChainsHBs:
-            ligand_name = list(set(atoms.select('all not protein and not ion').getResnames()))[0]
-            ChainsHBs = [ ii for ii in HBS_calculations if ii[0][:3] == ligand_name or ii[3][:3] == ligand_name ]
-
+            ligand_sel = atoms.select('all not protein and not ion')
+            if ligand_sel:
+                ligand_name = list(set(ligand_sel.getResnames()))[0]
+                ChainsHBs = [ ii for ii in HBS_calculations if ii[0][:3] == ligand_name or ii[3][:3] == ligand_name ]
+
         return ChainsHBs