Enzyme Optimization of Biocatalytic Reactions

This repository provides an example on how ro run the framework for the optimization of enzymes within the context of biocatalytic reactions.

Development setup & installation

Create any virtual or conda environment compatible with the specs in setup.cfg. Then run:

pip install -e ".[dev]" 

Running the example

To run the example simply type:

python example_enzeptional.py

References

If you use Enzeptional in your projects, please consider citing the following:

@inproceedings{teukam2023enzyme,
  title={Enzyme optimization via a generative language modeling-based evolutionary algorithm},
  author={Teukam, Yves Gaetan Nana and Grisoni, Francesca and Manica, Matteo and Zipoli, Federico and Laino, Teodoro},
  booktitle={American Chemical Society (ACS) Spring Meeting},
  year={2023}
}

License

The Enzeptional codebase is under MIT license. For individual model usage, please refer to the model licenses found in the original packages.