diff --git a/setup.cfg b/setup.cfg index d339236..9bffb32 100644 --- a/setup.cfg +++ b/setup.cfg @@ -21,7 +21,7 @@ zip_safe = False include_package_data = True install_requires = attrs>=21.2.0 - click>=7.0 + click>=7.0,<8.1.4 rxn-utils>=1.1.9 [options.packages.find] diff --git a/tests/test_multicomponent_smiles.py b/tests/test_multicomponent_smiles.py index 4ab39e4..aa0278d 100644 --- a/tests/test_multicomponent_smiles.py +++ b/tests/test_multicomponent_smiles.py @@ -54,11 +54,11 @@ def test_canonicalize_multicomponent_smiles() -> None: # with fragment bond; may fail if fragment bond not specified assert ( - canonicalize_multicomponent_smiles("C.[Na+]~[H-].O", fragment_bond="~") - == "C.[H-]~[Na+].O" + canonicalize_multicomponent_smiles("C.[H-]~[F-]~[Mg+2].O", fragment_bond="~") + == "C.[F-]~[H-]~[Mg+2].O" ) with pytest.raises(InvalidSmiles): - _ = canonicalize_multicomponent_smiles("C.[Na+]~[H-].O") + _ = canonicalize_multicomponent_smiles("C.[H-]~[F-]~[Mg+2].O") # possibility to check valence or not assert (