diff --git a/modules/mol/alg/doc/lddt_deprecated.rst b/modules/mol/alg/doc/lddt_deprecated.rst index 4293046fd7e9359808d394a815366b1696277453..173bcb5ed5b3d8adbdc5abec02df9f2bc580b765 100644 --- a/modules/mol/alg/doc/lddt_deprecated.rst +++ b/modules/mol/alg/doc/lddt_deprecated.rst @@ -3,6 +3,11 @@ lDDT (deprecated) ================================================================================ +.. warning:: + + These functions in `ost.mol.alg` are deprecated. Consider using the newer + implementation in :class:`ost.mol.alg.lDDTScorer` instead. + .. function:: LocalDistDiffTest(model, distance_list, tolerance_list, \ sequence_separation=0, \ local_lddt_property_string="") diff --git a/modules/mol/alg/doc/molalg.rst b/modules/mol/alg/doc/molalg.rst index bf451df52b20b045f3a0a1e5e82d793cd537847b..3a43ea5de90b8b5bf14393c15754b09b6e2d37d4 100644 --- a/modules/mol/alg/doc/molalg.rst +++ b/modules/mol/alg/doc/molalg.rst @@ -7,14 +7,14 @@ Local Distance Test scores (lDDT, DRMSD) -------------------------------------------------------------------------------- -.. warning:: +.. note:: - The code that comes with + This is a new implementation of lDDT, introduced in OpenStructure 2.4 with + focus on supporting quaternary structure and compounds beyond the 20 + standard proteinogenic amino acids. + The :doc:`previous lDDT code <lddt_deprecated>` that comes with `Mariani et al. <https://dx.doi.org/10.1093/bioinformatics/btt473>`_ is - considered deprecated. lDDT has been re-implemented with a focus on - supporting quaternary structure and compounds beyond the 20 standard - proteinogenic amino acids. The old code is still available and documented - :doc:`here <lddt_deprecated>`. + considered deprecated. .. note:: @@ -135,16 +135,16 @@ Local Distance Test scores (lDDT, DRMSD) .. currentmodule:: ost.mol.alg -:mod:`qsscoring <ost.mol.alg.qsscore>` -- QS score implementation +:mod:`qsscore <ost.mol.alg.qsscore>` -- New QS score implementation -------------------------------------------------------------------------------- -.. warning:: +.. note:: - The code that comes with + This is a new implementation of QS Score, introduced in OpenStructure 2.4 and + tightly integrated with the chain mapping algorithms. + The :doc:`previous qsscoring code <qsscoring_deprecated>` that comes with `Bertoni et al. <https://www.nature.com/articles/s41598-017-09654-8>`_ is - considered deprecated. QS score has been re-implemented to be tightly - integrated with the chain mapping algorithms. The old code is still available - and documented :doc:`here <qsscoring_deprecated>`. + considered deprecated. .. automodule:: ost.mol.alg.qsscore :members: diff --git a/modules/mol/alg/pymod/qsscoring.py b/modules/mol/alg/pymod/qsscoring.py index b47aa4e76e1544ba28caa18482253833b57106c9..8928646b98283584f2f5e5b82a0b4b8e0b49715d 100644 --- a/modules/mol/alg/pymod/qsscoring.py +++ b/modules/mol/alg/pymod/qsscoring.py @@ -2,6 +2,11 @@ Scoring of quaternary structures (QS). The QS scoring is according to the paper by `Bertoni et al. <https://dx.doi.org/10.1038/s41598-017-09654-8>`_. +.. warning:: + + The `qsscoring` module is deprecated. Consider using the newer implementation + in :mod:`~ost.mol.alg.qsscore` instead. + .. note :: Requirements for use: