mattwthompson/openfe_skunkworks

experimental toybox

openfe - A Python package for executing alchemical free energy calculations.

The openfe package is the flagship project of Open Free Energy, a pre competitive consortium aiming to provide robust, permissively licensed open source tools for molecular simulation in the drug discovery field.

Using openfe you can easily plan and execute alchemical free energy calculations.

See our website for more information, or try for yourself from the comfort of your browser.

License

This library is made available under the MIT open source license.

Important note

This is pre-alpha work, it should not be considered ready for production and API changes are expected at any time without prior warning.

Install

Latest release

The latest release of openfe can be installed via mamba, docker, or a single file installer. See our installation instructions for more details. Dependencies can be installed via conda through:

Development version

The development version of openfe can be installed directly from the main branch of this repository.

First install the package dependencies using mamba:

mamba env create -f environment.yml

The openfe library can then be installed via:

python -m pip install --no-deps .

Authors

The OpenFE development team.

Acknowledgements

OpenFE is an Open Molecular Software Foundation hosted project.