From a702c20b27ab5d7df34930fdacb796b44a0a278f Mon Sep 17 00:00:00 2001 From: Anton Siomchen <41703271+asiomchen@users.noreply.github.com> Date: Fri, 1 Mar 2024 21:58:56 +0100 Subject: [PATCH] New acceptor SMARTS for halogen bond --- prolif/interactions/interactions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/prolif/interactions/interactions.py b/prolif/interactions/interactions.py index 7fe576c..75dff05 100644 --- 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),