def protonation_indicator(ick):
""" protonation indicator (last character of the key)
"""
assert is_valid(ick)
cap_dct = apf.first_named_capture(Parse.PATTERN, ick)
prot = cap_dct[Parse.PROT_KEY]
return prot
def second_hash(ick):
""" the second hash block, indicating stereochemistry etc.
"""
assert is_valid(ick)
cap_dct = apf.first_named_capture(Parse.PATTERN, ick)
hash2 = cap_dct[Parse.HASH2_KEY]
return hash2
def version_indicator(ick):
""" the version indicator following the second hash block
"""
assert is_valid(ick)
cap_dct = apf.first_named_capture(Parse.PATTERN, ick)
ver = cap_dct[Parse.VERSION_KEY]
return ver
def first_hash(ick):
""" the first hash block, indicating connectivity
"""
assert is_valid(ick)
cap_dct = apf.first_named_capture(Parse.PATTERN, ick)
hash1 = cap_dct[Parse.HASH1_KEY]
return hash1
def protonation_indicator(ick):
""" Parse final character of InChIKey for the protonation indicator.
:param ick: InChIKey
:type ick: str
:rtype: str
"""
assert is_valid(ick)
cap_dct = apf.first_named_capture(Parse.PATTERN, ick)
prot = cap_dct[Parse.PROT_KEY]
return prot
def version_indicator(ick):
""" Parse InChIKey second-hash block for the InChIKey version indicator.
:param ick: InChIKey
:type ick: str
:rtype: str
"""
assert is_valid(ick)
cap_dct = apf.first_named_capture(Parse.PATTERN, ick)
ver = cap_dct[Parse.VERSION_KEY]
return ver
def second_hash(ick):
""" Parse InChIKey for the second hash block, indicating stereochemistry.
:param ick: InChIKey
:type ick: str
:rtype: str
"""
assert is_valid(ick)
cap_dct = apf.first_named_capture(Parse.PATTERN, ick)
hash2 = cap_dct[Parse.HASH2_KEY]
return hash2
def first_hash(ick):
""" Parse InChIKey for the first hash block, indicating connectivity.
:param ick: InChIKey
:type ick: str
:rtype: str
"""
assert is_valid(ick)
cap_dct = apf.first_named_capture(Parse.PATTERN, ick)
hash1 = cap_dct[Parse.HASH1_KEY]
return hash1