https://github.com/openfreeenergy/openfe

The Open Free Energy toolkit
https://github.com/openfreeenergy/openfe

biophysics computational-chemistry free-energy free-energy-calculations molecular-dynamics

Last synced: 6 months ago
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The Open Free Energy toolkit

• Host: GitHub
• URL: https://github.com/openfreeenergy/openfe
• Owner: OpenFreeEnergy
• License: mit
• Created: 2022-01-24T18:18:35.000Z (over 3 years ago)
• Default Branch: main
• Last Pushed: 2024-04-12T20:26:50.000Z (about 1 year ago)
• Last Synced: 2024-04-14T04:07:10.313Z (about 1 year ago)
• Topics: biophysics, computational-chemistry, free-energy, free-energy-calculations, molecular-dynamics
• Language: Python
• Homepage: https://docs.openfree.energy
• Size: 36 MB
• Stars: 97
• Watchers: 9
• Forks: 13
• Open Issues: 163
• Metadata Files:
  • Readme: README.md
  • Contributing: .github/CONTRIBUTING.md
  • License: LICENSE
  • Code of conduct: Code_of_Conduct.md
  • Citation: CITATION.cff

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README

        
[![Logo](https://img.shields.io/badge/OSMF-OpenFreeEnergy-%23002f4a)](https://openfree.energy/)

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

The `openfe` package is the flagship project of [Open Free Energy](https://openfree.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](https://openfree.energy/) for more information on the project,

[try for yourself](https://try.openfree.energy) from the comfort of your browser,

and we have [documentation on using the package](https://docs.openfree.energy/en/latest/index.html).

## License

This library is made available under the [MIT](https://opensource.org/licenses/MIT) open source license.

## Install

### Latest release

The latest release of `openfe` can be installed via `mamba`, `docker`, or a `single file installer`. See [our installation instructions](https://docs.openfree.energy/en/stable/installation.html) 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`:

```bash

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](https://omsf.io/) hosted project.