Tests: Triplet [S][S] perception

ReactionMechanismGenerator · Dec 7, 2024 · eaa5d91 · eaa5d91
1 parent 80b4d57
commit eaa5d91
Showing 1 changed file with 6 additions and 2 deletions.
diff --git a/arc/species/converter_test.py b/arc/species/converter_test.py
@@ -3588,8 +3588,10 @@ def test_xyz_to_smiles(self):
         mol18 = converter.molecules_from_xyz(converter.str_to_xyz(xyz18))[1]
         mol19 = converter.molecules_from_xyz(converter.str_to_xyz(xyz19))[1]
         mol20 = converter.molecules_from_xyz(converter.str_to_xyz(xyz20))[1]
-        mol21 = converter.molecules_from_xyz("""O	0.0000000	0.0000000	0.6076340
-                                                O	0.0000000	0.0000000	-0.6076340""")[1]
+        mol21 = converter.molecules_from_xyz("""O    0.0000000    0.0000000    0.6076340
+                                                O    0.0000000    0.0000000   -0.6076340""")[1]
+        mol22 = converter.molecules_from_xyz("""S    0.0000000    0.0000000    0.9547220
+                                                S    0.0000000    0.0000000   -0.9547220""")[1]
 
         self.assertEqual(mol1.to_smiles(), '[NH-][S+](=O)(O)C')
         self.assertIn(mol2.to_smiles(), ['COC1=C(CO)C=C([C](C)C)C=C1', 'COC1C=CC(=CC=1CO)[C](C)C'])
@@ -3622,6 +3624,8 @@ def test_xyz_to_smiles(self):
         self.assertEqual(mol20.to_smiles(), 'C=C[CH]C=CC')
         self.assertEqual(mol21.to_smiles(), '[O][O]')
         self.assertEqual(mol21.multiplicity, 3)
+        self.assertEqual(mol22.to_smiles(), '[S][S]')
+        self.assertEqual(mol22.multiplicity, 3)
 
     def test_to_rdkit_mol(self):
         """Test converting an RMG Molecule object to an RDKit Molecule object"""