fix small bug

marrink-lab · Aug 16, 2024 · 9f742e1 · 9f742e1
1 parent 712b798
commit 9f742e1
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/polyply/src/gen_ff.py b/polyply/src/gen_ff.py
@@ -80,7 +80,7 @@ def gen_ff(itppath, smile_str, outpath, inpath=[], res_charges=None):
         # the terminal modifications module
         if top and is_opls(top):
             _clean_opls_atomtypes(top)
-            target_mol = top.molecules[0].molecule
+        target_mol = top.molecules[0].molecule
     # read itp file
     elif itppath.suffix == ".itp":
         top = None