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molflux's Introduction

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PyPI version Supported Python versions Code style: black Ruff Checked with mypy pre-commit

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

pip install molflux

Optional Dependencies

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

pip install molflux[rdkit]

Documentation

To learn more about how to use molflux, see the documentation.

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

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

molflux's People

Contributors

exs-whaddadin avatar wardhaddadin1 avatar juliabuhmann avatar

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