molflux

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Documentation, PyPI publishing, CI coming soon

What is molflux?

molflux is a machine learning framework for molecular data. It can be used across a range of tasks but is especially useful for building and exploring models for molecular property prediction.

The package has been developed by researchers and engineers working in the AI team of Exscientia.

Installation

With pip

pip install molflux

Optional Dependencies

Some functionalities in molflux require additional dependencies, which you can install as needed:

pip install molflux[rdkit]

pip install molflux[lightning]

Documentation

TODO: add link

Contribution guidelines

TODO

License

MIT License