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"""Classes for linking back to a sequence or structure database."""
import warnings
import ihm.reference
from ihm.reference import Alignment, SeqDif # noqa: F401
class TargetReference(ihm.reference.Sequence):
"""Point to the sequence of a target :class:`modelcif.Entity` in a sequence
database. Typically a subclass such as :class:`UniProt` is used,
although to use a custom database, make a new subclass and provide
a docstring to describe the database, e.g.::
class CustomRef(TargetReference):
"my custom database"
Compare with :class:`modelcif.ReferenceDatabase`, which describes
multiple sequences used in template searches or alignment
construction; this class relates to just the modeled sequence itself.
See also :attr:`alignments` to describe the correspondence between
the database and entity sequences.
:param str code: The name of the sequence in the database.
:param str accession: The database accession.
:param int align_begin: Beginning index of the sequence in the database.
Deprecated; use :attr:`alignments` instead.
:param int align_end: Ending index of the sequence in the database.
Deprecated; use :attr:`alignments` instead.
:param str isoform: Sequence isoform, if applicable.
:param str ncbi_taxonomy_id: Taxonomy identifier provided by NCBI.
:param str organism_scientific: Scientific name of the organism.
:param sequence_version_date: Versioning date, e.g. for UniProtKB
sequences this is usually the date of last
modification from the DT line of an entry.
:type sequence_version_date: :class:`datetime.date` or
:class:`datetime.datetime`
:param str sequence_crc64: The CRC64 sum of the original database
sequence.
:param str sequence: The complete database sequence, as a string of
one-letter codes. If omitted, will default to the canonical
sequence of the associated :class:`~modelcif.Entity`.
:param str details: Longer text describing the sequence.
:param bool is_primary: True iff this is the main input used in the
modeling.
"""
name = 'Other'
def __init__(self, code, accession, align_begin=None, align_end=None,
isoform=None, ncbi_taxonomy_id=None,
organism_scientific=None, sequence_version_date=None,
sequence_crc64=None, sequence=None, details=None,
is_primary=None):
super(TargetReference, self).__init__(
db_name=self.name, db_code=code, accession=accession,
sequence=sequence, details=details)
self.align_begin, self.align_end = align_begin, align_end
self.isoform = isoform
self.ncbi_taxonomy_id = ncbi_taxonomy_id
self.organism_scientific = organism_scientific
self.sequence_version_date = sequence_version_date
self.sequence_crc64 = sequence_crc64
if align_begin or align_end:
warnings.warn(
"align_begin and align_end are deprecated, and will be "
"removed in a future python-modelcif release. Specify the "
"database sequence and provide one or more "
"modelcif.reference.Alignment objects instead.", stacklevel=2)
if sequence is None:
warnings.warn(
"No sequence provided. The canonical sequence of the Entity "
"will be used instead.", stacklevel=2)
#: All alignments between the reference and entity sequences, as
#: :class:`Alignment` objects. If none are provided, a simple 1:1
#: alignment is assumed.
self.alignments = []
self.is_primary = is_primary
code = property(lambda self: self.db_code)
def _get_other_details(self):
if (type(self) is not TargetReference
and self.name == TargetReference.name):
return self.__doc__.split('\n')[0]
other_details = property(
_get_other_details,
doc="More information about a custom reference type. "
"By default it is the first line of the docstring.")
class UniProt(TargetReference):
"""Point to the sequence of an :class:`modelcif.Entity` in UniProt.
These objects are typically passed to the :class:`modelcif.Entity`
constructor for target sequences (for templates, see
:class:`TemplateReference`).
See :class:`TargetReference` for a description of the parameters.
"""
name = 'UNP'
other_details = None
class TemplateReference:
"""Point to the structure of a :class:`modelcif.Template` in a structure
database.
These objects are typically passed to the :class:`modelcif.Template`
constructor for template sequences (for target sequences, see
:class:`TargetReference`).
Typically a subclass such as :class:`PDB` is used,
although to use a custom database, make a new subclass and provide
a docstring to describe the database, e.g.::
class CustomRef(TemplateReference):
"my custom database"
:param str accession: The database accession.
:param db_version_date: Versioning date, e.g. for PDB entries this is
usually the value of
``_pdbx_audit_revision_history.revision_date``.
:type db_version_date: :class:`datetime.date` or
:class:`datetime.datetime`
"""
name = 'Other'
def __init__(self, accession, db_version_date=None):
self.accession = accession
self.db_version_date = db_version_date
def _get_other_details(self):
if (type(self) is not TemplateReference
and self.name == TemplateReference.name):
return self.__doc__.split('\n')[0]
other_details = property(
_get_other_details,
doc="More information about a custom reference type. "
"By default it is the first line of the docstring.")
class PDB(TemplateReference):
"""Point to the structure of a :class:`modelcif.Template` in PDB.
These objects are typically passed to the :class:`modelcif.Template`
constructor.
See :class:`TemplateReference` for a description of the parameters.
"""
name = 'PDB'
other_details = None
class AlphaFoldDB(TemplateReference):
"""Point to the structure of a :class:`modelcif.Template` in AlphaFold DB.
These objects are typically passed to the :class:`modelcif.Template`
constructor.
See :class:`TemplateReference` for a description of the parameters.
"""
name = 'AlphaFoldDB'
other_details = None
class PubChem(TemplateReference):
"""Point to the structure of a :class:`modelcif.Template` in PubChem.
These objects are typically passed to the :class:`modelcif.Template`
constructor.
See :class:`TemplateReference` for a description of the parameters. Use
the PubChem CID as the accession code.
"""
name = 'PubChem'
other_details = None
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