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Edits to cli guide #966

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9 changes: 5 additions & 4 deletions docs/guide/cli/cli_basics.rst
Original file line number Diff line number Diff line change
Expand Up @@ -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

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27 changes: 14 additions & 13 deletions docs/guide/cli/cli_yaml.rst
Original file line number Diff line number Diff line change
@@ -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 ::
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network:
method: plan_minimal_spanning_tree
Expand All @@ -18,18 +19,21 @@ 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

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
Expand All @@ -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
-------------------------------
Expand All @@ -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:
Expand All @@ -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:
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