v0.0.12 (#7)

klausweinbauer · Apr 17, 2024 · c830145 · c830145
1 parent 32588ec
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diff --git 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
@@ -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"