diff --git a/openmmdl/tests/openmmdl_simulation/test_protein_ligand_prep.py b/openmmdl/tests/openmmdl_simulation/test_protein_ligand_prep.py index 424fa99f..2c9dcbd2 100644 --- a/openmmdl/tests/openmmdl_simulation/test_protein_ligand_prep.py +++ b/openmmdl/tests/openmmdl_simulation/test_protein_ligand_prep.py @@ -32,31 +32,11 @@ def test_prepare_ligand(): # Add your assertions here to check if the preparation worked as expected assert rdkit_mol is not None # Check if the result is not None - -# Define test cases -@pytest.mark.parametrize("rdkit_mol, name, expected_num_atoms", [ - (Chem.MolFromSmiles("CCO"), "Ethanol", 6), # Example with ethanol molecule - # Add more test cases as needed -]) - -def test_rdkit_to_openmm(): - # Call the conversion function - rdkit_mol_supplier = Chem.SDMolSupplier(TEST_LIGAND_FILE, sanitize=False) - rdkit_mol = None # Initialize the variable - for mol in rdkit_mol_supplier: - if mol is not None: # Ensure the molecule is not None - rdkit_mol = mol # Assign the molecule to rdkit_mol - name="CVV" - omm_molecule = rdkit_to_openmm(rdkit_mol, name) - # Check if the result is an OpenMM Modeller assert isinstance(omm_molecule, app.Modeller) - # Check the number of atoms in the OpenMM molecule - assert len(omm_molecule.topology.atoms()) == expected_num_atoms - if __name__ == '__main__': pytest.main()