Update test_protein_ligand_prep.py

talagayev · Nov 1, 2023 · fd6e170 · fd6e170
1 parent d0bc749
commit fd6e170
Showing 1 changed file with 10 additions and 1 deletion.
diff --git 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)