consider new rdkit PhysChem descriptors

Author: c-w-feldmann

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:

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))