def test_positions(self): """Test ability to extract and set positions.""" molecules = structure.read_molecules('zinc-subset-tripos.mol2.gz', verbose=False) positions = structure.extractPositionsFromOEMol(molecules[0]) structure.setPositionsInOEMol(molecules[0], positions)
def test_smirnoff_structure(self): """Test function that generates the SMIRNOFF parmed.Structure.""" molecule = structure.read_molecules('toluene.pdb', verbose=False)[0] molecule_structure = structure.generateSMIRNOFFStructure(molecule) assert isinstance(molecule_structure, parmed.structure.Structure)
def test_read_molecules(self): molecules = structure.read_molecules('zinc-subset-tripos.mol2.gz', verbose=False)