OpenFF: add test for list_final_molecules
@@ -192,6 +192,10 @@ def test_compute_openffworkflow(fractal_compute_server):
assert final_energies["HOOH"].keys() == {"label1", "label2"}
assert pytest.approx(0.00259754, 1.e-4) == final_energies["HOOH"]["label2"]
+ final_molecules = wf.list_final_molecules()
+ assert final_molecules.keys() == {"HOOH"}
+ assert final_molecules["HOOH"].keys() == {"label1", "label2"}
+
# Add a second fragment
butane = portal.data.get_molecule("butane.json")
butane_id = butane.identifiers["canonical_isomeric_explicit_hydrogen_mapped_smiles"]
