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Installation

Install WILDkCAT

Install from PyPI

Install WILDkCAT directly from PyPI:

pip install wildkcat

Environment Setup

Provide your BRENDA login credentials and Entrez API email adress to query the BRENDA enzyme database and NCBI database.

Create a file named .env in the root of your project with the following content:

ENTREZ_EMAIL=your_email@example.com
BRENDA_EMAIL=your_email@example.com
BRENDA_PASSWORD=your_password

Note

  • Replace the placeholders with the credentials from the BRENDA website account you created.

Danger

  • Keep the file .env private (e.g., add it to your .gitignore) as it contains sensitive information.

Install CataPro

To predict missing kcat values using machine learning, install CataPro.

CataPro also requires two additional pre-trained models: prot_t5_xl_uniref50 and molt5-base-smiles2caption.