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schwede
openstructure
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2532720f
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2532720f
authored
1 year ago
by
Bienchen
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modules/io/doc/mmcif.rst
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modules/io/doc/mmcif.rst
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2532720f
...
@@ -1369,27 +1369,27 @@ of the annotation available.
...
@@ -1369,27 +1369,27 @@ of the annotation available.
.. attribute:: entity_type
.. attribute:: entity_type
value of _entity.type token
value of
``
_entity.type
``
token
:class:`str`
:class:`str`
.. attribute:: entity_poly_type
.. attribute:: entity_poly_type
value of _entity_poly.type token - empty string if entity is not of type
value of
``
_entity_poly.type
``
token - empty string if entity is not of type
"polymer"
"polymer"
:class:`str`
:class:`str`
.. attribute:: branched_type
.. attribute:: branched_type
value of _pdbx_entity_branch.type token - empty string if entity is not of
value of
``
_pdbx_entity_branch.type
``
token - empty string if entity is not of
type "branched"
type "branched"
:type: :class:`str`
:type: :class:`str`
.. attribute:: details
.. attribute:: details
value of _entity.pdbx_description token
value of
``
_entity.pdbx_description
``
token
:class:`str`
:class:`str`
...
@@ -1397,7 +1397,7 @@ of the annotation available.
...
@@ -1397,7 +1397,7 @@ of the annotation available.
SEQRES with gentle preprocessing - empty string if entity is not of type
SEQRES with gentle preprocessing - empty string if entity is not of type
"polymer". By default, the :class:`ost.io.MMCifReader` reads the value of the
"polymer". By default, the :class:`ost.io.MMCifReader` reads the value of the
_entity_poly.pdbx_seq_one_letter_code token. Copies all letters but
``
_entity_poly.pdbx_seq_one_letter_code
``
token. Copies all letters but
searches a :class:`ost.conop.CompoundLib` for compound names in brackets.
searches a :class:`ost.conop.CompoundLib` for compound names in brackets.
*seqres* gets an 'X' if no compound is found or the respective compound has
*seqres* gets an 'X' if no compound is found or the respective compound has
one letter code '?'. Uses the one letter code of the found compound
one letter code '?'. Uses the one letter code of the found compound
...
@@ -1409,7 +1409,7 @@ of the annotation available.
...
@@ -1409,7 +1409,7 @@ of the annotation available.
.. attribute:: mon_ids
.. attribute:: mon_ids
Monomer ids of all residues in a polymer - empty if entity is not of
Monomer ids of all residues in a polymer - empty if entity is not of
type "polymer". Read from _entity_poly_seq category.
type "polymer". Read from
``
_entity_poly_seq
``
category.
:type: :class:`ost.base.StringList`
:type: :class:`ost.base.StringList`
...
@@ -1749,7 +1749,7 @@ a mmCIF file according to `mmcif_pdbx_v50 <https://mmcif.wwpdb.org/dictionaries/
...
@@ -1749,7 +1749,7 @@ a mmCIF file according to `mmcif_pdbx_v50 <https://mmcif.wwpdb.org/dictionaries/
* type
* type
The writer is designed to only require an OpenStructure
The writer is designed to only require an OpenStructure
:class:`ost.mol.EntityHandle`/:class:`ost.mol.EntityView` as input but
:class:`ost.mol.EntityHandle`/
:class:`ost.mol.EntityView` as input but
optionally performs preprocessing in order to separate residues of chains into
optionally performs preprocessing in order to separate residues of chains into
valid mmCIF entities. This is controlled by the *mmcif_conform* flag which has
valid mmCIF entities. This is controlled by the *mmcif_conform* flag which has
significant impact on how chains are assigned to mmCIF entities, chain names and
significant impact on how chains are assigned to mmCIF entities, chain names and
...
@@ -1761,9 +1761,9 @@ Behaviour when *mmcif_conform* is True
...
@@ -1761,9 +1761,9 @@ Behaviour when *mmcif_conform* is True
Expected properties when *mmcif_conform* is enabled:
Expected properties when *mmcif_conform* is enabled:
* The residues in a chain all
represent
the same mmCIF entity. That
is for
* The residues in a chain all
belong to
the same mmCIF
molecular
entity. That
example a polypeptide chain with all residues being peptide linking.
In mmCIF
is for
example a polypeptide chain with all residues being peptide linking.
lingo: An entity of type "polymer" which is of entity
poly type
In mmCIF
lingo: An entity of type "polymer" which is of
|
entity
_
poly
|_
type
"polypeptide(L)" and all residues being "L-PEPTIDE LINKING". Well, some
"polypeptide(L)" and all residues being "L-PEPTIDE LINKING". Well, some
glycines might be "PEPTIDE LINKING".
glycines might be "PEPTIDE LINKING".
Another example might be a ligand where the chain refers to an entity of
Another example might be a ligand where the chain refers to an entity of
...
@@ -1787,7 +1787,7 @@ Expected properties when *mmcif_conform* is enabled:
...
@@ -1787,7 +1787,7 @@ Expected properties when *mmcif_conform* is enabled:
There is one quirk remaining: The assignment of
There is one quirk remaining: The assignment of
underlying mmCIF entities. This is a challenge primarily for polymers. The
underlying mmCIF entities. This is a challenge primarily for polymers. The
current logic starts with an
d
empty internal entity list and successively
current logic starts with an empty internal entity list and successively
processes chains. If no match is found, a new entity gets generated and the
processes chains. If no match is found, a new entity gets generated and the
SEQRES is set to what we observe in the chain residues given their residue
SEQRES is set to what we observe in the chain residues given their residue
numbers (i.e. the ATOMSEQ). If the first residue has residue number 10, the
numbers (i.e. the ATOMSEQ). If the first residue has residue number 10, the
...
@@ -1834,8 +1834,8 @@ delegates this to the :class:`ost.conop.Processor` and thus requires a valid
...
@@ -1834,8 +1834,8 @@ delegates this to the :class:`ost.conop.Processor` and thus requires a valid
significant preprocessing involving the split of chains which is purely based
significant preprocessing involving the split of chains which is purely based
on the set chem classes. Each chain gets split with the following rules:
on the set chem classes. Each chain gets split with the following rules:
* separate chain of _entity.type "non-polymer" for each residue with chem
class
* separate chain of
``
_entity.type
``
"non-polymer" for each residue with chem
:class:`NON_POLYMER`/:class:`UNKNOWN`
class
:class:`NON_POLYMER`/:class:`UNKNOWN`
* if any residue has chem class :class:`WATER`, all of them are collected
* if any residue has chem class :class:`WATER`, all of them are collected
into one separate chain with _entity.type "water"
into one separate chain with _entity.type "water"
* if any residue is a saccharide, i.e. has chem class
* if any residue is a saccharide, i.e. has chem class
...
@@ -2011,8 +2011,10 @@ constructing biounits, check out :func:`ost.mol.alg.CreateBU` in the
...
@@ -2011,8 +2011,10 @@ constructing biounits, check out :func:`ost.mol.alg.CreateBU` in the
*ost.mol.alg* module.
*ost.mol.alg* module.
.. |exptl.method| replace:: ``exptl.method``
.. |exptl.method| replace:: ``
_
exptl.method``
.. _exptl.method: https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_exptl.method.html
.. _exptl.method: https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_exptl.method.html
.. |entity_poly| replace:: ``_entity_poly``
.. _entity_poly: https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_poly.html
.. LocalWords: cas isbn pubmed asu seqres conop ConnectAll casp COMPND OBSLTE
.. LocalWords: cas isbn pubmed asu seqres conop ConnectAll casp COMPND OBSLTE
.. LocalWords: SPRSDE pdb func autofunction exptl attr pdbx oper conf spr dif
.. LocalWords: SPRSDE pdb func autofunction exptl attr pdbx oper conf spr dif
...
...
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