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schwede
openstructure
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96b6c97f
Commit
96b6c97f
authored
3 years ago
by
Studer Gabriel
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lDDT: docu updates
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modules/doc/actions.rst
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modules/doc/actions.rst
modules/mol/alg/doc/lddt.rst
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modules/mol/alg/doc/lddt.rst
modules/mol/alg/doc/molalg.rst
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modules/mol/alg/doc/molalg.rst
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modules/doc/actions.rst
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@@ -13,7 +13,7 @@ you can type ``ost <ACTION> -h`` to get a description on its usage.
Here we list the most prominent actions with simple examples.
.. ost
-
compare
-
structures:
..
_
ost
compare
structures:
Comparing two structures
--------------------------------------------------------------------------------
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@@ -39,13 +39,12 @@ In summary it performs the following steps:
if 100% sequence identity is expected.
- Compute scores requested by user (CA-RMSD of oligomer,
:mod:`QS scores of oligomer <ost.mol.alg.qsscoring>`,
:class:`single chain lDDT scores <ost.mol.alg.lDDTScorer>`,
:attr:`weighted average of single chain lDDT scores <ost.mol.alg.qsscoring.OligoLDDTScorer.weighted_lddt>`,
:class:`single chain lDDT scores <ost.mol.alg.qsscoring.OligoLDDTScorer.sc_lddt>`,
:attr:`lDDT score of oligomer <ost.mol.alg.qsscoring.OligoLDDTScorer.oligo_lddt>`).
Note that while the QS score is symmetric (same result when swapping reference
and model), the lDDT scores are not. Extra atoms in the model for mapped
chains have no effect on the score, while extra atoms in the reference reduce
the score. For
the
oligo
meric variants (weighted-lDDT & oligo-lDDT)
, we do
the score. For oligo
_lddt
, we do
:attr:`penalize for extra chains <ost.mol.alg.qsscoring.OligoLDDTScorer.penalize_extra_chains>`
in both reference and model.
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modules/mol/alg/doc/lddt.rst
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@@ -8,7 +8,7 @@ lDDT
`Mariani et al. <https://dx.doi.org/10.1093/bioinformatics/btt473>`_
is considered deprecated. This documentation still exists for
reference but you should consider using the ``compare-structures`` action
(:ref:`ost
-
compare
-
structures`) which utilizes the latest lDDT implementation
(:ref:`ost
compare
structures`) which utilizes the latest lDDT implementation
that can deal with quaternary structures and compounds beyond the 20
standard proteinogenic amino acids.
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modules/mol/alg/doc/molalg.rst
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@@ -22,7 +22,7 @@ Local Distance Test scores (lDDT, DRMSD)
stereochemistry checks as described in
`Mariani et al. <https://dx.doi.org/10.1093/bioinformatics/btt473>`_
must be done seperately. You may want to check out the
``compare-structures`` action (:ref:`ost
-
compare
-
structures`) to
``compare-structures`` action (:ref:`ost
compare
structures`) to
compute lDDT with pre-processing and support for quaternary structures.
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