From 2ae097d06a207319a4a4c69f58554569af1f5c57 Mon Sep 17 00:00:00 2001 From: diogom Date: Sat, 18 Dec 2021 13:20:02 -0800 Subject: [PATCH] add missing type N for cationic nitrogen --- meeko/atomtyper.py | 1 + 1 file changed, 1 insertion(+) diff --git a/meeko/atomtyper.py b/meeko/atomtyper.py index 64cd7f78..a4752c3f 100644 --- a/meeko/atomtyper.py +++ b/meeko/atomtyper.py @@ -40,6 +40,7 @@ class AtomTyper: {"smarts": "[#53]", "atype": "I"}, {"smarts": "[#7X3v3][a]", "atype": "N", "comment": "pyrrole, aniline"}, {"smarts": "[#7X3v3][#6X3v4]", "atype": "N", "comment": "amide"}, + {"smarts": "[#7+1]", "atype": "N", "comment": "ammonium, pyridinium"}, {"smarts": "[#16X2]", "atype": "SA", "comment": "sulfur acceptor"} ] }