New acceptor SMARTS for halogen bond

chemosim-lab · Mar 1, 2024 · a702c20 · a702c20
1 parent 095798d
commit a702c20
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/prolif/interactions/interactions.py b/prolif/interactions/interactions.py
@@ -146,7 +146,7 @@ class XBAcceptor(DoubleAngle):
 
     def __init__(
         self,
-        acceptor="[#7,#8,P,S,Se,Te,a;!+{1-}][*]",
+        acceptor="[#7,#8,P,S,Se,Te,a;!+{1-}]!#[*]",
         donor="[#6,#7,Si,F,Cl,Br,I]-[Cl,Br,I,At]",
         distance=3.5,
         AXD_angle=(130, 180),