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)