h bond defn

avcopan · Sep 2, 2021 · 8d92eb4 · 8d92eb4
1 parent 7b5c8db
commit 8d92eb4
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/automol/geom/_extra.py b/automol/geom/_extra.py
@@ -252,12 +252,12 @@ def is_unique(geo, geo_lst, check_dct=None):
     return unique, like_idx
 
 
+def hydrogen_bonded_structure(geo, grxn=None,
+                              dist_thresh=4.55, angle_thresh=1.92):
 # def hydrogen_bonded_structure(geo, grxn=None,
 #                               dist_thresh=4.92, angle_thresh=1.92):
 # def hydrogen_bonded_structure(geo, grxn=None,
 #                               dist_thresh=5.3, angle_thresh=1.92):
-def hydrogen_bonded_structure(geo, grxn=None,
-                              dist_thresh=4.55, angle_thresh=1.92):
     """ Compare bond lengths in structure to determine if there
         is a hydrogen bond