def from_glycan(cls, glycan):
inst = cls()
glycan = tree(glycan)
inst.extend(glycan)
inst.reducing_end = glycan.reducing_end
deriv = has_derivatization(glycan.root)
if deriv:
inst._composition_offset += (
deriv.total_composition() - deriv.attachment_composition_loss()) * 2
return inst
def _handle_reduction_and_derivatization(self, reduced):
if reduced:
reduced = ReducedEnd(Composition(reduced))
self.reducing_end = reduced
deriv = None
for key in self:
deriv = has_derivatization(key)
if deriv:
break
if deriv:
# strip_derivatization(self)
# derivatize(self, deriv)
self._derivatized(deriv.clone(), make_counter(uid()), include_reducing_end=False)
def _format_map(mapping):
store = dict()
for key, value in dict(mapping).items():
if isinstance(key, SymbolNode):
key = key.symbol
elif isinstance(key, (str, _MR)):
text_key = str(key)
key = _FMR.from_iupac_lite(text_key)
is_derivatized = composition_transform.has_derivatization(key)
if is_derivatized:
key = str(glycan_composition.from_iupac_lite.strip_derivatization(text_key))
else:
key = text_key
store[key] = value
return store
def _format_map(mapping):
store = dict()
for key, value in dict(mapping).items():
if isinstance(key, SymbolNode):
key = key.symbol
elif isinstance(key, (str, _MR)):
text_key = str(key)
key = _FMR.from_iupac_lite(text_key)
is_derivatized = composition_transform.has_derivatization(key)
if is_derivatized:
key = str(
glycan_composition.from_iupac_lite.
strip_derivatization(text_key))
else:
key = text_key
store[key] = value
return store
def monosaccharide_to_iupac(self, residue):
"""
Encode a subset of traits of a :class:`Monosaccharide`-like object
using a limited subset of the IUPAC three letter code. The information
present is sufficient to reconstruct a :class:`MonosaccharideResidue` instance
reflecting the base type and its native substituents and modificats.
.. note::
This function is not suitable for use on whole |Glycan| objects. Instead,
see :meth:`GlycanComposition.from_glycan` and :meth:`GlycanComposition.serialize`
Parameters
----------
residue: Monosaccharide
The object to be encoded
Returns
-------
str
See Also
--------
:func:`from_iupac_lite`
"""
template = "{modification}{base_type}{substituent}"
modification = ""
base_type = self.resolve_special_base_type(residue)
if base_type is None:
if len(residue.stem) == 1 and residue.stem[0] is not Stem.Unknown:
base_type = residue.stem[0].name.title()
else:
base_type = residue.superclass.name.title()
modification = self.modification_extractor(residue.modifications, base_type)
substituent = self.substituent_resolver(residue)
string = template.format(
modification=modification,
base_type=base_type,
substituent=substituent
)
deriv = has_derivatization(residue)
if deriv:
string = "%s^%s" % (string, self.substituent_resolver.serialize_substituent(deriv))
return string
def from_glycan(cls, glycan):
"""
Convert a |Glycan| into a |GlycanComposition|.
Parameters
----------
glycan : Glycan
The instance to be converted
Returns
-------
GlycanComposition
"""
inst = cls()
glycan = tree(glycan)
inst.extend(glycan)
inst.reducing_end = glycan.reducing_end
deriv = has_derivatization(glycan.root)
if deriv:
inst._composition_offset += (
deriv.total_composition() - deriv.attachment_composition_loss()) * 2
return inst
def from_monosaccharide(cls, monosaccharide, configuration=False, stem=True, ring=False):
"""Construct an instance of :class:`MonosaccharideResidue` from an instance
of |Monosaccharide|. This function attempts to preserve derivatization if possible.
This function will create a *deep copy* of `monosaccharide`.
Parameters
----------
monosaccharide : Monosaccharide
The monosaccharide to be converted
configuration : bool, optional
Whether or not to preserve |Configuration|. Defaults to |False|
stem : bool, optional
Whether or not to preserve |Stem|. Defaults to |True|
ring : bool, optional
Whether or not to preserve |RingType|. Defaults to |False|
Returns
-------
MonosaccharideResidue
"""
residue = monosaccharide.clone(monosaccharide_type=cls)
premass = residue.mass()
deriv = has_derivatization(monosaccharide)
strip_derivatization(residue)
if _resolve_special_base_type(monosaccharide) is None:
if not configuration:
residue.configuration = (Configuration.x,)
if not stem:
residue.stem = (Stem.x,)
if not ring:
residue.ring_start = residue.ring_end = None
if deriv:
derivatize(residue, deriv)
if residue.mass() != premass and not deriv:
residue.composition += water_composition
return residue
def monosaccharide_to_iupac(self, residue):
string = super(DerivatizationAwareMonosaccharideSerializer, self).monosaccharide_to_iupac(residue)
deriv = has_derivatization(residue)
if deriv:
string = "%s^%s" % (string, self.substituent_resolver.serialize_substituent(deriv))
return string
