def setUp(self):
"""
Set up tests.
"""
smiles = 'CC(=O)OC1=CC=CC=C1C(=O)O'
self.mol = Chem.MolFromSmiles(smiles)
self.engine = fp.CircularFingerprint()
def test_sparse_circular_fingerprints(self):
"""
Test CircularFingerprint with sparse encoding.
"""
self.engine = fp.CircularFingerprint(sparse=True)
rval = self.engine([self.mol])
assert rval.shape == (1, )
assert isinstance(rval[0], dict)
assert len(rval[0])
def test_sparse_circular_fingerprints_with_smiles(self):
"""
Test CircularFingerprint with sparse encoding and SMILES for each
fragment.
"""
self.engine = fp.CircularFingerprint(sparse=True, smiles=True)
rval = self.engine([self.mol])
assert rval.shape == (1, )
assert isinstance(rval[0], dict)
assert len(rval[0])
# check for separate count and SMILES entries for each fragment
for fragment_id, value in rval[0].items():
assert 'count' in value
assert 'smiles' in value