diff --git a/devtools/conda-envs/rdkit-examples.yaml b/devtools/conda-envs/rdkit-examples.yaml index a8cbbc90a..6e6fe4783 100644 --- a/devtools/conda-envs/rdkit-examples.yaml +++ b/devtools/conda-envs/rdkit-examples.yaml @@ -37,7 +37,7 @@ dependencies: - bson - msgpack-python - qcelemental - - qcportal >=0.15 + - qcportal ==0.15.8 - qcengine - nbval - mdtraj diff --git a/openff/toolkit/_tests/test_molecule.py b/openff/toolkit/_tests/test_molecule.py index 3c6d1af27..ea9dc46a8 100644 --- a/openff/toolkit/_tests/test_molecule.py +++ b/openff/toolkit/_tests/test_molecule.py @@ -3745,8 +3745,15 @@ def test_visualize_openeye(self): ) def test_ipython_repr_no_nglview(self): """Test that the default Molecule repr does not break when nglview is not installed""" + from openff.toolkit.utils.toolkits import OPENEYE_AVAILABLE, RDKIT_AVAILABLE + molecule = Molecule().from_smiles("CCO") - molecule._ipython_display_() + + if RDKIT_AVAILABLE: + # the default is `backend="rdkit"` + molecule.visualize() + elif OPENEYE_AVAILABLE: + molecule.visualize(backend="openeye") def test_get_coordinates(self): from openff.toolkit.utils.viz import _OFFTrajectoryNGLView