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

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

pip install -e ".[dev]" 

To run the example simply type:

python example_enzeptional.py

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}
}

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