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2 changes: 1 addition & 1 deletion docs/conf.py
Original file line number Diff line number Diff line change
Expand Up @@ -195,7 +195,7 @@
else:
repo = git.Repo.clone_from(
"https://github.com/OpenFreeEnergy/ExampleNotebooks.git",
branch="main",
branch="move_cli_charge_howto",

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Suggested change
branch="move_cli_charge_howto",
branch="main",

(just a reminder to update this before merging)

to_path=example_notebooks_path,
)
except Exception as e:
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2 changes: 1 addition & 1 deletion docs/guide/introduction.rst
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Expand Up @@ -202,7 +202,7 @@ The commands used to generate an :class:`.AlchemicalNetwork` using the CLI are:
To ensure a consistent set of partial charges are used for each molecule across different transformations, the CLI
network planners will now automatically generate charges ahead of planning the network. The partial charge generation
scheme can be configured using the :ref:`YAML settings <userguide_cli_yaml_interface>`. We also provide tooling to
generate the partial charges as a separate CLI step which can be run before network planning, see the :ref:`tutorial <charge_molecules_cli_tutorial>`
generate the partial charges as a separate CLI step which can be run before network planning, see the :ref:`how-to guide <charge_molecules_cli>`
for more details.


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1 change: 1 addition & 0 deletions docs/guide/setup/index.rst
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Expand Up @@ -49,6 +49,7 @@ See :ref:`dumping transformations <dumping_transformations>` for more details.

* :doc:`/how_to_guides/loading_molecules`
* :doc:`/how_to_guides/user_charges`
* :doc:`/how_to_guides/charge_molecules_cli`
* :doc:`/how_to_guides/bespoke_parameters`

**Planning: Ligand networks**
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4 changes: 2 additions & 2 deletions docs/guide/setup/input_preparation.rst
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Expand Up @@ -180,8 +180,8 @@ results.

Partial charges are assigned during protocol setup but can also
be assigned in advance for reproducibility and to avoid repeated calculations.
See :doc:`Assigning partial charges </how_to_guides/user_charges>` (Python API) or
:doc:`Generating Partial Charges with the OpenFE CLI </tutorials/charge_molecules_cli_tutorial>`.
See Assigning partial charges :doc:`with the Python API </how_to_guides/user_charges>` or
:doc:`with the CLI </how_to_guides/charge_molecules_cli>`.

.. rubric:: Binding poses

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4 changes: 4 additions & 0 deletions docs/how_to_guides/charge_molecules_cli.rst
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@@ -0,0 +1,4 @@
.. _charge_molecules_cli:

.. include:: /ExampleNotebooks/cookbook/charge_molecules_cli.md
:parser: myst_parser.sphinx_
1 change: 1 addition & 0 deletions docs/how_to_guides/index.rst
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Expand Up @@ -15,6 +15,7 @@ For the concepts behind each step, see the :doc:`User Guide </guide/index>`.

loading_molecules
user_charges
charge_molecules_cli
bespoke_parameters
packmol_memgen_setup

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4 changes: 0 additions & 4 deletions docs/tutorials/charge_molecules_cli_tutorial.rst

This file was deleted.

8 changes: 0 additions & 8 deletions docs/tutorials/index.rst
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Expand Up @@ -43,13 +43,6 @@ Post-Simulation Analysis

- :any:`Cinnabar tutorial <plotting_with_cinnabar>`: A tutorial for using the `cinnabar <https://github.com/OpenFreeEnergy/cinnabar>`_ Python package to analyze (e.g. generating MLE estimates of absolute free energies) and plot networks of relative free energy results.

Generating Partial Charges
--------------------------

.. todo: this should be in how_to_guides

- :ref:`Generating Partial Charges CLI tutorial <charge_molecules_cli_tutorial>`: how to use the CLI to assign and store partial charges for mall molecules which can be used throughout the OpenFE ecosystem.

.. toctree::
:maxdepth: 1
:hidden:
Expand All @@ -67,4 +60,3 @@ Generating Partial Charges
plotting_with_cinnabar
task_based_execution_cli
task_based_execution_python_api
charge_molecules_cli_tutorial
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