add missing type N for cationic nitrogen

forlilab · Dec 18, 2021 · 2ae097d · 2ae097d
1 parent 17c88a8
commit 2ae097d
Showing 1 changed file with 1 addition and 0 deletions.
diff --git 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"}
             ]
         }