Merge branch 'main' into 100-extend-to-chemprop-205

basf · Jan 7, 2025 · 9075b41 · 9075b41
2 parents 285db5d + 0092718
commit 9075b41
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Showing 2 changed files with 8 additions and 1 deletion.
diff --git a/tests/test_elements/test_error_handling.py b/tests/test_elements/test_error_handling.py
@@ -142,7 +142,7 @@ def test_dummy_fill_physchem_record_molpipeline(self) -> None:
         out = pipeline.transform(TEST_SMILES)
         out2 = pipeline2.fit_transform(TEST_SMILES)
         self.assertEqual(out.shape, out2.shape)
-        self.assertEqual(out.shape, (3, 208))
+        self.assertEqual(out.shape, (3, 215))
         self.assertTrue(np.nanmax(np.abs(out - out2)) < 0.000001)
 
     def test_replace_mixed_datatypes(self) -> None:

diff --git a/tests/test_elements/test_mol2any/test_mol2rdkit_phys_chem.py b/tests/test_elements/test_mol2any/test_mol2rdkit_phys_chem.py
@@ -234,6 +234,13 @@ def test_descriptor_list(self) -> None:
             "fr_thiophene",
             "fr_unbrch_alkane",
             "fr_urea",
+            "NumUnspecifiedAtomStereoCenters",
+            "NumBridgeheadAtoms",
+            "NumAmideBonds",
+            "NumHeterocycles",
+            "NumAtomStereoCenters",
+            "Phi",
+            "NumSpiroAtoms",
         }
         self.assertSetEqual(expected_descriptors, set(DEFAULT_DESCRIPTORS))