Merge branch 'release' into main

fgutils/fgconfig.py

@@ -27,9 +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": "primary_alcohol", "pattern": "C(C)OH", "group_atoms": [2, 3]},
+    {"name": "secondary_alcohol", "pattern": "C(C)(C)OH", "group_atoms": [3, 4]},
+    {"name": "tertiary_alcohol", "pattern": "C(C)(C)(C)OH", "group_atoms": [4, 5]},
     {"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]},

pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "hatchling.build"
 
 [project]
 name = "fgutils"
-version = "0.0.12"
+version = "0.0.13"
 authors = [{name="Klaus Weinbauer", email="[email protected]"}]
 description = "Library to get functional groups from molecular graphs."
 readme = "README.md"

test/test_query.py

@@ -76,6 +76,9 @@ def test_get_functional_group_once():
             "CC(C)(C)OO", ["peroxide"], [[4, 5]], id="tert-Butyl hydroperoxide"
         ),
         pytest.param("CC(=O)OO", ["peroxy_acid"], [[1, 2, 3, 4]], id="Peracid"),
+        pytest.param("CCO", ["primary_alcohol"], [[2]], id="Primary Alcohol"),
+        pytest.param("CC(C)O", ["secondary_alcohol"], [[3]], id="Secondary Alcohol"),
+        pytest.param("CC(C)(C)O", ["tertiary_alcohol"], [[4]], id="Teritary Alcohol"),
         # pytest.param("", [""], [[]], id=""),
     ],
 )