diff --git a/openmmdl/tests/openmmdl_simulation/test_protein_ligand_prep.py b/openmmdl/tests/openmmdl_simulation/test_protein_ligand_prep.py index d2c712c8..424fa99f 100644 --- a/openmmdl/tests/openmmdl_simulation/test_protein_ligand_prep.py +++ b/openmmdl/tests/openmmdl_simulation/test_protein_ligand_prep.py @@ -39,9 +39,18 @@ def test_prepare_ligand(): # Add more test cases as needed ]) -def test_rdkit_to_openmm(rdkit_mol, name, expected_num_atoms): +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)