def test_featurizer(self):
"""
Test basic functionality of Featurizer.
"""
f = MolecularWeight()
rval = f([self.mol])
assert rval.shape == (1, 1)
def test_flatten_conformers(self):
"""
Calculate molecule-level features for a multiconformer molecule.
"""
f = MolecularWeight()
rval = f([self.mol])
assert rval.shape == (1, 1)
def setUp(self):
"""
Set up tests.
"""
smiles = 'CC(=O)OC1=CC=CC=C1C(=O)O'
self.mol = Chem.MolFromSmiles(smiles)
self.engine = MolecularWeight()