diff --git a/src/pontibus/tests/protocols/solvation/test_tokenization.py b/src/pontibus/tests/protocols/solvation/test_tokenization.py index 3277321..f6af07a 100644 --- a/src/pontibus/tests/protocols/solvation/test_tokenization.py +++ b/src/pontibus/tests/protocols/solvation/test_tokenization.py @@ -91,9 +91,7 @@ def test_repr(self, instance): class TestVacuumUnit(GufeTokenizableTestsMixin): cls = ASFEVacuumUnit - repr = ( - "ASFEVacuumUnit(Absolute Solvation, benzene vacuum leg" - ) + repr = "ASFEVacuumUnit(Absolute Solvation, benzene vacuum leg" key = None @pytest.fixture() diff --git a/src/pontibus/tests/utils/test_interchange_packmol.py b/src/pontibus/tests/utils/test_interchange_packmol.py index eccb042..af7a266 100644 --- a/src/pontibus/tests/utils/test_interchange_packmol.py +++ b/src/pontibus/tests/utils/test_interchange_packmol.py @@ -118,10 +118,10 @@ def test_check_deduplicate_charged_mols(smc_components_benzene_unnamed): different conformer. """ benzene1 = list(smc_components_benzene_unnamed.values())[0] - benzene1.assign_partial_charges(partial_charge_method='gasteiger') - benzene2 = Molecule.from_smiles('c1ccccc1') + benzene1.assign_partial_charges(partial_charge_method="gasteiger") + benzene2 = Molecule.from_smiles("c1ccccc1") benzene2.generate_conformers(n_conformers=1) - benzene2.assign_partial_charges(partial_charge_method='gasteiger') + benzene2.assign_partial_charges(partial_charge_method="gasteiger") assert all(benzene1.partial_charges == benzene2.partial_charges) assert np.any(benzene1.conformers[0] != benzene2.conformers[0]) diff --git a/src/pontibus/utils/system_creation.py b/src/pontibus/utils/system_creation.py index 25db33e..0274cd1 100644 --- a/src/pontibus/utils/system_creation.py +++ b/src/pontibus/utils/system_creation.py @@ -108,7 +108,7 @@ def _check_library_charges( def _check_and_deduplicate_charged_mols( - molecules: list[OFFMolecule] + molecules: list[OFFMolecule], ) -> list[OFFMolecule]: """ Checks list of molecules with charges and removes any isomorphic @@ -143,8 +143,7 @@ def _check_and_deduplicate_charged_mols( for moli in molecules: isomorphic_mols = [ - molj for molj in unique_mols - if moli.is_isomorphic_with(molj) + molj for molj in unique_mols if moli.is_isomorphic_with(molj) ] if isomorphic_mols: