def second_hash(ick):
""" the second hash block, indicating connectivity
"""
assert is_valid(ick)
cap_dct = _first_named_capture(PARSE.PATTERN, ick)
hash2 = cap_dct[PARSE.HASH2_KEY]
return hash2
def formula_layer(ich):
""" InChI formula
"""
cap_dct = _first_named_capture(PARSE.FORMULA.PATTERN, ich)
assert cap_dct
fml = cap_dct[PARSE.FORMULA.LAYER_KEY]
return fml
def is_standard_neutral(ick):
""" is this a standard, netural InChIKey?
"""
assert is_valid(ick)
cap_dct = _first_named_capture(PARSE.PATTERN, ick)
svp = cap_dct[PARSE.SVP_KEY]
return svp == 'SA-N'
def version(ich):
""" InChI version
"""
cap_dct = _first_named_capture(PARSE.PREFIX.PATTERN, ich)
assert cap_dct
ver = cap_dct[PARSE.PREFIX.CONTENT_KEY]
return ver
def prefix(ich):
""" InChI prefix
"""
cap_dct = _first_named_capture(PARSE.PREFIX.PATTERN, ich)
assert cap_dct
pfx = cap_dct[PARSE.PREFIX.LAYER_KEY]
return pfx
def sorted_atom_keys(ich_aux):
""" zero-indexed numbering
"""
cap_dct = _first_named_capture(PARSE.NUMBERING.PATTERN, ich_aux)
lyr = cap_dct[PARSE.NUMBERING.CONTENT_KEY]
atm_keys = tuple(
map(int, _all_captures(PARSE.NUMBERING.NUMBER.PATTERN, lyr)))
return atm_keys
def bond_stereo_elements(ich):
""" bond stereo keys and values
"""
cap_dct = _first_named_capture(PARSE.BONDxSTEREO.PATTERN, ich)
ret = ()
if cap_dct:
lyr = cap_dct[PARSE.BONDxSTEREO.LAYER_KEY]
ret = _all_captures(PARSE.BONDxSTEREO.TERM.PATTERN, lyr)
return ret
def key_layer_content(ich, key):
""" a sublayer from the InChI string, by key
"""
key_layer_parser = PARSE.key_layer_(key)
cap_dct = _first_named_capture(key_layer_parser.PATTERN, ich)
return cap_dct[key_layer_parser.CONTENT_KEY] if cap_dct else None