v0.0.14 (#9)

* update test and lint workflow

* fix alcohol patterns

---------

Co-authored-by: Klaus Weinbauer <[email protected]>

.github/workflows/test-and-lint.yml

@@ -5,9 +5,9 @@ name: Test & Lint
 
 on:
   push:
-    branches: [ "main" ]
+    branches: [ "dev" ]
   pull_request:
-    branches: [ "main", "release" ]
+    branches: [ "main" ]
 
 permissions:
   contents: read

fgutils/fgconfig.py

@@ -27,9 +27,24 @@
     },
     {"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": [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": "primary_alcohol",
+        "pattern": "CCOH",
+        "group_atoms": [2, 3],
+        "anti_pattern": ["CC(O)O"],
+    },
+    {
+        "name": "secondary_alcohol",
+        "pattern": "C(C)(C)OH",
+        "group_atoms": [3, 4],
+        "anti_pattern": ["CC(O)O"],
+    },
+    {
+        "name": "tertiary_alcohol",
+        "pattern": "C(C)(C)(C)OH",
+        "group_atoms": [4, 5],
+        "anti_pattern": ["CC(O)O"],
+    },
     {"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 = "0.0.13"
+version = "0.0.14"
 authors = [{name="Klaus Weinbauer", email="[email protected]"}]
 description = "Library to get functional groups from molecular graphs."
 readme = "README.md"

test/test_query.py

@@ -79,6 +79,10 @@ def test_get_functional_group_once():
         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(
+            "C(O)(O)C=CO", ["hemiketal", "enol"], [[0, 1, 2], [3, 4, 5]], id="Hemiketal"
+        ),
+        pytest.param("C=CO", ["enol"], [[0, 1, 2]], id="Enol")
         # pytest.param("", [""], [[]], id=""),
     ],
 )