def print_usage():
print('\nUSAGE: python3 lookup_zincid.py ZINC_ID [zinc12 (def.) / zinc15]')
print('\n\nEXAMPLES (retrieve data from ZINC):\n'
'1) python3 lookup_zincid.py ZINC01234567 zinc12\n'
'2) python3 lookup_zincid.py ZINC01234567 zinc15')
smile_str = ''
simple_smile_str = ''
try:
zinc_id = sys.argv[1]
if len(sys.argv) >= 3:
backend = sys.argv[2]
else:
backend = 'zinc12'
smile_str = smilite.get_zinc_smile(zinc_id, backend=backend)
if smile_str:
simple_smile_str = smilite.simplify_smile(smile_str)
print('{}\n{}\n{}'.format(zinc_id, smile_str, simple_smile_str))
except IOError as err:
print('\n\nERROR: {}'.format(err))
print_usage()
except IndexError:
print('\n\nERROR: Invalid command line arguments.')
print_usage()
smile_str = ''
simple_smile_str = ''
try:
zinc_id = sys.argv[1]
if len(sys.argv) > 2:
sqlite_file = sys.argv[2]
lookup_result = smilite.lookup_id_sqlite(sqlite_file, zinc_id)
try:
smile_str, simple_smile_str = lookup_result[1], lookup_result[2]
except IndexError:
pass
else:
smile_str = smilite.get_zinc_smile(zinc_id)
if smile_str:
simple_smile_str = smilite.simplify_smile(smile_str)
print('{}\n{}\n{}'.format(zinc_id, smile_str, simple_smile_str))
except IOError as err:
print('\n\nERROR: {}'.format(err))
print_usage()
except IndexError:
print('\n\nERROR: Invalid command line arguments.')
print_usage()
def test_simplify_smile():
out = smilite.simplify_smile('C[C@H](CCC(=O)NCCS(=O)(=O)[O-])')
assert out == 'CC(CCC(=O)NCCS(=O)(=O)O)'
def test_simplify_smile():
out = smilite.simplify_smile('C[C@H](CCC(=O)NCCS(=O)(=O)[O-])')
assert out == 'CC(CCC(=O)NCCS(=O)(=O)O)'