class PARSE():
""" InChIKey parser """
_HASH1 = _UPPERCASE_LETTER * 14
_HASH2 = _UPPERCASE_LETTER * 8
_SVP = _UPPERCASE_LETTER * 2 + _escape('-') + _UPPERCASE_LETTER
HASH1_KEY = 'hash1'
HASH2_KEY = 'hash2'
SVP_KEY = 'svp'
PATTERN = (
_STRING_START +
_named_capturing(_HASH1, name=HASH1_KEY) + _escape('-') +
_named_capturing(_HASH2, name=HASH2_KEY) +
_named_capturing(_SVP, name=SVP_KEY) + _STRING_END)
class NUMBERING():
""" _ """
LAYER_KEY = 'all'
CONTENT_KEY = 'content'
_START = _escape('/')
_LAYER = (_escape('N:') +
_named_capturing(_NONSPACES_NONGREEDY, name=CONTENT_KEY))
_END = _INCHI_SUBLAYER_END
PATTERN = _START + _named_capturing(_LAYER, name=LAYER_KEY) + _END
class NUMBER():
""" _ """
PATTERN = _UNSIGNED_INTEGER
def _index_save_ids(tbl):
""" get the values of previously saved index keys
"""
_pattern = (_STRING_START + 'i' + _capturing(_UNSIGNED_INTEGER) +
_escape('_') + _STRING_END)
keys = keys_(tbl)
caps = tuple(_first_capture(_pattern, key) for key in keys)
sids = tuple(int(cap) for cap in caps if cap is not None)
return sids
class _KEYxLAYER():
LAYER_KEY = 'all'
CONTENT_KEY = 'content'
_START = _escape('/')
_LAYER = key + _named_capturing(_NONSPACES_NONGREEDY,
name=CONTENT_KEY)
_END = _INCHI_SUBLAYER_END
PATTERN = _START + _named_capturing(_LAYER, name=LAYER_KEY) + _END
class FORMULA():
""" _ """
LAYER_KEY = 'all'
CONTENT_KEY = 'content'
_START = _escape('/')
_LAYER = (_not_followed_by(_LOWERCASE_LETTER) +
_named_capturing(_NONSPACES_NONGREEDY,
name=CONTENT_KEY))
_END = _INCHI_SUBLAYER_END
PATTERN = _START + _named_capturing(_LAYER, name=LAYER_KEY) + _END
class PREFIX():
""" _ """
LAYER_KEY = 'all'
CONTENT_KEY = 'content'
_START = _STRING_START
_LAYER = (_escape('InChI=') +
_named_capturing(_NONSPACES_NONGREEDY,
name=CONTENT_KEY))
_END = _INCHI_SUBLAYER_END
PATTERN = _START + _named_capturing(_LAYER, name=LAYER_KEY) + _END
class TERM():
""" _ """
KEY_KEY = 'key'
VAL_KEY = 'val'
PLUS_VAL = _STEREO_PLUS_VAL
MINUS_VAL = _STEREO_MINUS_VAL
UNKNOWN_VALS = (_STEREO_UNKNOWN_VAL, _STEREO_UNDEFINED_VAL)
VALS = (MINUS_VAL, PLUS_VAL) + UNKNOWN_VALS
_KEY = _UNSIGNED_INTEGER + _escape('-') + _UNSIGNED_INTEGER
_VAL = _one_of_these(list(map(_escape, VALS)))
PATTERN = (_named_capturing(_KEY, name=KEY_KEY) +
_named_capturing(_VAL, name=VAL_KEY))
""" functions operating on InChI-AuxInfo strings
"""
from autoparse.pattern import escape as _escape
from autoparse.pattern import one_or_more as _one_or_more
from autoparse.pattern import one_of_these as _one_of_these
from autoparse.pattern import named_capturing as _named_capturing
from autoparse.pattern import UNSIGNED_INTEGER as _UNSIGNED_INTEGER
from autoparse.pattern import NONSPACE as _NONSPACE
from autoparse.pattern import STRING_END as _STRING_END
from autoparse.find import first_named_capture as _first_named_capture
from autoparse.find import all_captures as _all_captures
_NONSPACES_NONGREEDY = _one_or_more(_NONSPACE, greedy=False)
_INCHI_SUBLAYER_END = _one_of_these([_escape('/'), _STRING_END])
class PARSE():
""" InChI-AuxInfo format specifications """
class NUMBERING():
""" _ """
LAYER_KEY = 'all'
CONTENT_KEY = 'content'
_START = _escape('/')
_LAYER = (_escape('N:') +
_named_capturing(_NONSPACES_NONGREEDY, name=CONTENT_KEY))
_END = _INCHI_SUBLAYER_END
PATTERN = _START + _named_capturing(_LAYER, name=LAYER_KEY) + _END
class NUMBER():
