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)