findClusterCenters() improvement - HOH is added to water selection

karolamik13 · Oct 6, 2024 · 63ece76 · 63ece76
1 parent 9fa736c
commit 63ece76
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/prody/proteins/waterbridges.py b/prody/proteins/waterbridges.py
@@ -1337,7 +1337,7 @@ def findClusterCenters(file_pattern, **kwargs):
             sel = coords_all.select(str(selection)+' within '+str(distC)+' of center',
                                 center=coords_all.getCoords()[ii])
 
-        if'water' in selection.split():
+        if 'water' in selection.split() or 'HOH' in selection.split():
             sel = coords_all.select('water within '+str(distC)+' of center', 
                                 center=coords_all.getCoords()[ii])