diff --git a/docs/guide/cli/cli_yaml.rst b/docs/guide/cli/cli_yaml.rst index 7ab92b15e..9cde7dbe5 100644 --- a/docs/guide/cli/cli_yaml.rst +++ b/docs/guide/cli/cli_yaml.rst @@ -1,3 +1,5 @@ +.. _userguide_cli_yaml_interface: + Customising CLI planning with YAML settings =========================================== diff --git a/docs/guide/introduction.rst b/docs/guide/introduction.rst index 6edc96c85..b1ec8eb73 100644 --- a/docs/guide/introduction.rst +++ b/docs/guide/introduction.rst @@ -66,6 +66,15 @@ The commands used to generate an :class:`.AlchemicalNetwork` using the CLI are: * :ref:`cli_plan-rbfe-network` * :ref:`cli_plan-rhfe-network` +.. note:: + + 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 `. 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 ` + for more details. + + For example, you can create a relative binding free energy (RBFE) network using .. code:: bash diff --git a/docs/tutorials/charge_molecules_cli_tutorial.rst b/docs/tutorials/charge_molecules_cli_tutorial.rst new file mode 100644 index 000000000..bc16130aa --- /dev/null +++ b/docs/tutorials/charge_molecules_cli_tutorial.rst @@ -0,0 +1,4 @@ +.. _charge_molecules_cli_tutorial: + +.. include:: /ExampleNotebooks/cli_tutorials/cli_charge_molecules.md + :parser: myst_parser.sphinx_ diff --git a/docs/tutorials/index.rst b/docs/tutorials/index.rst index 4ae2291b7..13b091d3c 100644 --- a/docs/tutorials/index.rst +++ b/docs/tutorials/index.rst @@ -9,6 +9,12 @@ OpenFE has several tutorial notebooks which are maintained on our Here is a list of key tutorials which cover the different aspects of the OpenFE tooling: +Generating Partial Charges +-------------------------- + +The :ref:`Generating Partial Charges CLI tutorial ` demonstrates +how the command line interface can be used to assign and store partial charges for small molecules which +can be used throughout the OpenFE ecosystem. Relative Free Energies ---------------------- @@ -16,7 +22,7 @@ Relative Free Energies Python API Showcase ~~~~~~~~~~~~~~~~~~~ -Our :any:`shocase notebook ` walks users through +Our :any:`showcase notebook ` walks users through how to use the main Python API components of OpenFE to create a relative binding free energy calculation. @@ -62,10 +68,12 @@ to analyze (e.g. generating MLE estimates of absolute free energies) and plot networks of relative free energy results. + .. toctree:: :maxdepth: 1 :hidden: - + + charge_molecules_cli_tutorial rbfe_cli_tutorial rbfe_python_tutorial showcase_notebook diff --git a/openfecli/commands/plan_rbfe_network.py b/openfecli/commands/plan_rbfe_network.py index 37354c057..4ff729b83 100644 --- a/openfecli/commands/plan_rbfe_network.py +++ b/openfecli/commands/plan_rbfe_network.py @@ -158,6 +158,13 @@ def plan_rbfe_network( The generated Network will be stored in a folder containing for each transformation a JSON file, that can be run with quickrun. + .. note:: + + To ensure a consistent set of partial charges are used for each molecule across different transformations, this + tool will automatically generate charges ahead of planning the network. ``am1bcc`` charges will be generated via + ``ambertools``, this can also be customized using the settings yaml file. + + By default, this tool makes the following choices: * Atom mappings performed by LOMAP, with settings max3d=1.0 and diff --git a/openfecli/commands/plan_rhfe_network.py b/openfecli/commands/plan_rhfe_network.py index 254343ad3..41d927561 100644 --- a/openfecli/commands/plan_rhfe_network.py +++ b/openfecli/commands/plan_rhfe_network.py @@ -122,6 +122,13 @@ def plan_rhfe_network(molecules: List[str], yaml_settings: str, output_dir: str, to run the planned transformations with the quickrun tool. For more sophisticated setups, please consider using the python layer of openfe. + .. note:: + + To ensure a consistent set of partial charges are used for each molecule across different transformations, this + tool will automatically generate charges ahead of planning the network. ``am1bcc`` charges will be generated via + ``ambertools``, this can also be customized using the settings yaml file. + + The tool will parse the input and run the rbfe network planner, which executes following steps: