def test_failure_on_bare_id(self):
"""
Test failure on bare IDs.
"""
args = parse_args(['-i', self.input_filename, '-o',
self.output_filename])
try:
main(args.input, args.output, args.prefix)
raise AssertionError
except TypeError:
pass
def test_failure_on_bare_id(self):
"""
Test failure on bare IDs.
"""
args = parse_args(
['-i', self.input_filename, '-o', self.output_filename])
try:
main(args.input, args.output, args.prefix)
raise AssertionError
except TypeError:
pass
def test_main(self):
"""
Test main.
"""
args = parse_args(['-i', self.input_filename, '-o',
self.output_filename, '-p', 'CID'])
main(args.input, args.output, args.prefix)
data = read_pickle(self.output_filename)
assert len(data) == len(self.smiles)
for smile, cid in zip(self.smiles, self.cids):
assert data['CID{}'.format(cid)] == Chem.MolToSmiles(
Chem.MolFromSmiles(smile), isomericSmiles=True)
def test_main(self):
"""
Test main.
"""
args = parse_args([
'-i', self.input_filename, '-o', self.output_filename, '-p', 'CID'
])
main(args.input, args.output, args.prefix)
data = read_pickle(self.output_filename)
assert len(data) == len(self.smiles)
for smile, cid in zip(self.smiles, self.cids):
assert data['CID{}'.format(cid)] == Chem.MolToSmiles(
Chem.MolFromSmiles(smile), isomericSmiles=True)
def test_update(self):
"""
Test update existing map.
"""
args = parse_args(['-i', self.input_filename, '-o',
self.output_filename, '-p', 'CID'])
main(args.input, args.output, args.prefix, args.update)
# add another molecule
self.smiles.append('CC(=O)NC1=CC=C(C=C1)O')
self.cids.append(1983)
with open(self.input_filename, 'wb') as f:
for smile, cid in zip(self.smiles, self.cids):
f.write('{}\t{}\n'.format(smile, cid))
# update existing map
main(args.input, args.output, args.prefix, True)
data = read_pickle(self.output_filename)
assert len(data) == len(self.smiles)
for smile, cid in zip(self.smiles, self.cids):
assert data['CID{}'.format(cid)] == Chem.MolToSmiles(
Chem.MolFromSmiles(smile), isomericSmiles=True)
def test_update(self):
"""
Test update existing map.
"""
args = parse_args([
'-i', self.input_filename, '-o', self.output_filename, '-p', 'CID'
])
main(args.input, args.output, args.prefix, args.update)
# add another molecule
self.smiles.append('CC(=O)NC1=CC=C(C=C1)O')
self.cids.append(1983)
with open(self.input_filename, 'wb') as f:
for smile, cid in zip(self.smiles, self.cids):
f.write('{}\t{}\n'.format(smile, cid))
# update existing map
main(args.input, args.output, args.prefix, True)
data = read_pickle(self.output_filename)
assert len(data) == len(self.smiles)
for smile, cid in zip(self.smiles, self.cids):
assert data['CID{}'.format(cid)] == Chem.MolToSmiles(
Chem.MolFromSmiles(smile), isomericSmiles=True)
