diff --git a/fgutils/fgconfig.py b/fgutils/fgconfig.py index a81d3f2..a98f264 100644 --- a/fgutils/fgconfig.py +++ b/fgutils/fgconfig.py @@ -27,6 +27,9 @@ }, {"name": "amide", "pattern": "RC(=O)N(R)R", "group_atoms": [1, 2, 3]}, {"name": "alcohol", "pattern": "COH", "group_atoms": [1, 2]}, + {"name": "primary_alcohol", "pattern": "C(C)OH", "group_atoms": [1, 2]}, + {"name": "secondary_alcohol", "pattern": "C(C)(C)OH", "group_atoms": [1, 2]}, + {"name": "tertiary_alcohol", "pattern": "C(C)(C)(C)OH", "group_atoms": [1, 2]}, {"name": "enol", "pattern": "C=COH"}, {"name": "acetal", "pattern": "RC(OC)(OC)H", "group_atoms": [1, 2, 4, 6]}, {"name": "ketal", "pattern": "RC(OR)(OR)R", "group_atoms": [1, 2, 4]}, diff --git a/pyproject.toml b/pyproject.toml index c451ffb..107fe94 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "hatchling.build" [project] name = "fgutils" -version = "0.0.11" +version = "0.0.12" authors = [{name="Klaus Weinbauer", email="klaus@bioinf.uni-leipzig.de"}] description = "Library to get functional groups from molecular graphs." readme = "README.md"