change test to mapped

openforcefield · Oct 18, 2024 · 78c5a65 · 78c5a65
1 parent a8107a3
commit 78c5a65
Showing 1 changed file with 7 additions and 3 deletions.
diff --git a/openff/nagl/tests/utils/test_openff.py b/openff/nagl/tests/utils/test_openff.py
@@ -49,7 +49,11 @@ def test_smiles_to_inchi_key(smiles, expected):
 @pytest.mark.parametrize(
  "expected_smiles, given_smiles",
  [
- ("CS(=O)(=O)C", "C[S+2]([O-])([O-])C"),
+ (
+ "[H:6][C:1]([H:7])([H:8])[S:2](=[O:3])(=[O:4])[C:5]([H:9])([H:10])[H:11]",
+ "[H:6][C:1]([H:7])([H:8])[S+2:2]([C:5]([H:9])([H:10])[H:11])([O-:3])[O-:4]"
+
+ )
  (
  "[H:22][c:7]1[c:6]([c:12]([n:10](=[O:11])[c:9]([n:8]1)[H:23])[C:13]([H:24])([H:25])[N:14](=[O:15])=[O:16])[C:5]([H:20])([H:21])[S+2:2]([C:1]([H:17])([H:18])[H:19])([O-:3])[O-:4]",
  "[H:22][c:7]1[c:6]([c:12]([n+:10]([c:9]([n:8]1)[H:23])[O-:11])[C:13]([H:24])([H:25])[N+:14](=[O:16])[O-:15])[C:5]([H:20])([H:21])[S:2](=[O:3])(=[O:4])[C:1]([H:17])([H:18])[H:19]"
@@ -72,9 +76,9 @@ def test_smiles_to_inchi_key(smiles, expected):
 )
 def test_normalize_molecule(expected_smiles, given_smiles):
  from openff.toolkit.topology.molecule import Molecule
- expected_molecule = Molecule.from_smiles(expected_smiles)
+ expected_molecule = Molecule.from_mapped_smiles(expected_smiles)
 
- molecule = Molecule.from_smiles(given_smiles)
+ molecule = Molecule.from_mapped_smiles(given_smiles)
  assert not Molecule.are_isomorphic(molecule, expected_molecule)[0]
 
  output_molecule = normalize_molecule(molecule)