diff --git a/docs/guide/cli/cli_basics.rst b/docs/guide/cli/cli_basics.rst index 56f5602d0..14aa5997f 100644 --- a/docs/guide/cli/cli_basics.rst +++ b/docs/guide/cli/cli_basics.rst @@ -3,11 +3,12 @@ CLI basics The ``openfe`` command consists of several subcommands. This is similar to tools like ``gmx``, which has subcommands like ``gmx mdrun``, or ``conda``, -which has subcommands like ``conda install``. To get a list of the -subcommands and a brief description of them, use ``openfe (or -``openfe -h``), which will give: +which has subcommands like ``conda install``. -.. TODO autogemerate using sphinxcontrib-programoutput +To get a list of the subcommands and their descriptions, call ``openfe`` (or +``openfe -h``): + +.. TODO autogenerate using sphinxcontrib-programoutput .. code:: none diff --git a/docs/guide/cli/cli_yaml.rst b/docs/guide/cli/cli_yaml.rst index b69493686..6e047e774 100644 --- a/docs/guide/cli/cli_yaml.rst +++ b/docs/guide/cli/cli_yaml.rst @@ -1,10 +1,11 @@ -Customising CLI planning with yaml settings +Customising CLI planning with YAML settings =========================================== The planning commands in the CLI can be made more powerful by supplying -"yaml" formatted files to customise the planning algorithms. -This settings file has a series of sections for customising the different algorithms, -as an example, the settings file which re-specifies the default behaviour would look like :: +YAML-formatted files to customise the planning algorithms. + +This settings file has a series of sections for customising the different algorithms. +For example, the settings file which re-specifies the default behaviour would look like :: network: method: plan_minimal_spanning_tree @@ -18,9 +19,9 @@ as an example, the settings file which re-specifies the default behaviour would The name of the algorithm is given behind the ``method:`` key and the arguments to the algorithm are then optionally given behind the ``settings:`` key. -Both the `network:` and `mapper:` sections are optional. +Both the ``network:`` and ``mapper:`` sections are optional. -This is then provided to the ``openfe plan-rbfe-network`` command as :: +The settings YAML file is then provided to the ``-s`` option of ``openfe plan-rbfe-network``: :: openfe plan-rbfe-network -M molecules.sdf -P protein.pdb -s settings.yaml @@ -28,8 +29,11 @@ Customising the atom mapper --------------------------- There is a choice to be made as to which atom mapper is used, -currently included are the :class:`.LomapAtomMapper` and the :class:`.KartografAtomMapper` -For example to switch to using the ``Kartograf`` atom mapper, this settings yaml could be used :: +currently included are the :class:`.LomapAtomMapper` and the :class:`.KartografAtomMapper` (full details in the `Kartograf documentation`_.) + +.. _Kartograf documentation: https://kartograf.readthedocs.io/en/latest/api/kartograf.mappers.html#kartograf.atom_mapper.KartografAtomMapper + +For example, to switch to using the ``Kartograf`` atom mapper, this settings YAML could be used :: mapper: method: KartografAtomMapper @@ -39,9 +43,6 @@ For example to switch to using the ``Kartograf`` atom mapper, this settings yaml map_hydrogens_on_hydrogens_only: False map_exact_ring_matches_only: True -Full details on these options can be found in the `Kartograf documentation`_. - -.. _Kartograf documentation: https://kartograf.readthedocs.io/en/latest/api/kartograf.mappers.html#kartograf.atom_mapper.KartografAtomMapper Customising the network planner ------------------------------- @@ -51,7 +52,7 @@ There are a variety of network planning options available, including :func:`.generate_minimal_spanning_network`, and :func:`.generate_minimal_redundant_network`. -For example to plan a radial network using a ligand called 'CHEMBL1078774' as the central ligand, this settings yaml +For example, to plan a radial network using a ligand called 'CHEMBL1078774' as the central ligand, this settings YAML could be given :: network: @@ -69,7 +70,7 @@ To select the first ligand, the **integer** 0 can be given :: settings: central_ligand: 0 -Whereas if we wanted to specify the ligand named "0", we would instead explicitly pass this as **a string** to the yaml +Whereas if we wanted to specify the ligand named "0", we would instead explicitly pass this as **a string** to the YAML settings file :: network: