def test_writeLimit(self):
db = setupDB()
data_scheme = registration.MolDocScheme()
assert 10 == write.WriteFromSDF(db.molecules,
'data/test_data/first_200.props.sdf',
data_scheme,
limit=10)
def test_WriteMolListCount(self):
db = setupDB()
data_scheme = registration.MolDocScheme()
f = open('data/zinc.frags.500.q.smi')
frags = [Chem.MolFromSmiles(line.split()[0]) for line in f]
f.close()
write.WriteFromMolList(db.molecules, frags, data_scheme)
assert 499 == db.molecules.count_documents({})
def test_uniqueInsertion(self):
db = setupDB()
data_scheme = registration.MolDocScheme()
assert 200 == write.WriteFromSDF(db.molecules,
'data/test_data/first_200.props.sdf',
data_scheme)
assert 0 == write.WriteFromSDF(db.molecules,
'data/test_data/first_200.props.sdf',
data_scheme)
def test_hashes(self):
db = setupDB()
data_scheme = registration.MolDocScheme()
data_scheme.set_index("CanonicalSmiles")
assert 200 == write.WriteFromSDF(db.molecules,
'data/test_data/first_200.props.sdf',
data_scheme)
data_scheme.set_index("inchikey_standard")
assert 200 == write.WriteFromSDF(db.molecules,
'data/test_data/first_200.props.sdf',
data_scheme)
def test_invalidIndex(self):
db = setupDB()
data_scheme = registration.MolDocScheme()
with pytest.raises(Exception):
data_scheme.set_index('moo')