Metadata-Version: 2.1
Name: molflux
Version: 0.0.1
Summary: A foundational package for molecular predictive modelling
Author: Exscientia
Maintainer: Exscientia
Project-URL: documentation, https://github.com/exscientia/molflux/issues
Project-URL: repository, https://github.com/exscientia/molflux.git
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Project-URL: changelog, https://github.com/exscientia/molflux/src/main/CHANGELOG.md
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
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---

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---

## What is MolFlux?

MolFlux is a foundational package for molecular predictive modelling. From data to features to models, MolFlux provides
you with a complete ecosystem for building and handling machine learning models!

## Installation
### With pip

```bash
pip install molflux
```

#### Optional Dependencies

Some functionalities in `molflux` require additional dependencies, which you can install as needed. For example

```bash
pip install molflux[rdkit]
```

## Documentation

To learn more about how to use ``molflux``, see the [documentation](https://exscientia.github.io/molflux/).

## Contribution guidelines

Anyone is welcome to submit PRs for new functionality or fixes! Just create a pull request and we will review and get back to
you.

## License
[MIT License](LICENSE)

## Acknowledgements

The ``molflux`` package has been developed by researchers and engineers at Exscientia

* Alan Bilsland
* Julia Buhmann
* Ward Haddadin
* Jonathan Harrison
* Dom Miketa
* Emil Nichita
* Stefanie Speichert
* Hagen Triendl
* Alvise Vianello
