diff --git a/modules/doc/actions.rst b/modules/doc/actions.rst index c7be780d281570749ac6701918d506e75fc4d3d0..41b5595b98a5033b3cbf4a41a5ccca32b5c2fd36 100644 --- a/modules/doc/actions.rst +++ b/modules/doc/actions.rst @@ -20,13 +20,13 @@ Comparing two structures You can compare two structures from the command line with the ``ost compare-structures`` action. This can be considered a command line -interface to :class:`ost.mol.alg.scoring.Scorer` +interface to the :class:`~ost.mol.alg.scoring.Scorer`. -.. warning:: - ``compare-structures`` underwent a complete rewrite in OpenStructure - release 2.4.0. The old version is still available as - ``compare-structures-legacy`` with documentation available - :doc:`here <deprecated_actions>`. +.. note:: + + This is a new implementation of the ``compare-structures`` action, introduced + in OpenStructure 2.4. The old version is still available as + :doc:`compare-structures-legacy <deprecated_actions>`. Details on the usage (output of ``ost compare-structures --help``): diff --git a/modules/doc/deprecated_actions.rst b/modules/doc/deprecated_actions.rst index 44cb1aa12f9be2c2d55035fec72cf2666ba42967..c29566d46230238e7e0c85d404ee1695bce65b98 100644 --- a/modules/doc/deprecated_actions.rst +++ b/modules/doc/deprecated_actions.rst @@ -10,10 +10,10 @@ Comparing two structures - legacy implementation .. warning:: - ``compare-structures`` underwent a complete rewrite in OpenStructure - release 2.4.0. Here we keep the original documentation. Call with - ``compare-structures-legacy`` instead of ``compare-structures`` as documented - below. + The ``compare-structures-legacy`` is the deprecated, original action to + compare structures. Consider using the new + :ref:`compare-structures action<ost compare structures>` which utilizes the + latest lDDT implementation. You can compare two structures in terms of quaternary structure score and lDDT scores between two complexes from the command line with the @@ -51,11 +51,11 @@ In summary it performs the following steps: same requirements on your OST installation (needs compound library, ClustalW, numpy and scipy). -Details on the usage (output of ``ost compare-structures --help``): +Details on the usage (output of ``ost compare-structures-legacy --help``): .. code-block:: console - usage: ost compare-structures [-h] -m MODEL -r REFERENCE [-v VERBOSITY] + usage: ost compare-structures-legacy [-h] -m MODEL -r REFERENCE [-v VERBOSITY] [-o OUTPUT] [-d] [-ds DUMP_SUFFIX] [-rs REFERENCE_SELECTION] [-ms MODEL_SELECTION] [-ca] [-ft] [-cl COMPOUND_LIBRARY] [-ml] @@ -72,7 +72,7 @@ Details on the usage (output of ``ost compare-structures --help``): eg. - ost compare-structures \ + ost compare-structures-legacy \ --model <MODEL> \ --reference <REF> \ --output output.json \ @@ -108,9 +108,9 @@ Details on the usage (output of ``ost compare-structures --help``): <FILEPATH> To be as much compatible with with CAMEO as possible one should call - compare-structures as follows: + compare-structures-legacy as follows: - ost compare-structures \ + ost compare-structures-legacy \ --model <MODEL> \ --reference <REF> \ --output output.json \ @@ -325,7 +325,7 @@ Example usage: $ CAMEO_TARGET_URL=https://www.cameo3d.org/static/data/modeling/2019.07.13/6PO4_F $ curl $CAMEO_TARGET_URL/bu_target_01.pdb > reference.pdb $ curl $CAMEO_TARGET_URL/servers/server20/oligomodel-1/oligomodel-1.pdb > model.pdb - $ $OST_ROOT/bin/ost compare-structures \ + $ $OST_ROOT/bin/ost compare-structures-legacy \ --model model.pdb --reference reference.pdb --output output.json \ --qs-score --residue-number-alignment --lddt --structural-checks \ --consistency-checks --inclusion-radius 15.0 --bond-tolerance 15.0 \ @@ -561,7 +561,7 @@ all the checking steps and calculate scores directly as here: .. code:: console - $ $OST_ROOT/bin/ost compare-structures \ + $ $OST_ROOT/bin/ost compare-structures-legacy \ --model model.pdb --reference reference.pdb --output output_qs.json \ --qs-score --residue-number-alignment