Python get_zinc_smile示例

示例#1

文件： test_get_zinc_smile.py 项目： zeromtmu/smilite

def test_get_zinc_smile():
    out = smilite.get_zinc_smile('ZINC00029323')
    assert out == 'COc1cccc(c1)NC(=O)c2cccnc2'

示例#2

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()

示例#3

文件： test_get_zinc_smile.py 项目： docking-org/smilite

def test_get_zinc_smile():
    out = smilite.get_zinc_smile('ZINC00029323')
    assert out == 'COc1cccc(c1)NC(=O)c2cccnc2'

示例#4

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()

示例#5

文件： lookup_zincid.py 项目： rasbt/smilite

def print_usage():
    print('\nUSAGE: python3 lookup_zincid.py ZINC_ID [zinc12 (default)/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()