Navigating a 10E+60 Chemical Space

Welcome to the repository for the paper "Navigating a 10E+60 Chemical Space". This repository contains code primarily for the data analysis and plotting associated with the findings discussed in the paper.

Contents

• Notebooks: Contain the main code to evaluate and plot the results obtained from the PDGA runs.
• Python Scripts: Contain the code to run the PDGA using the information contained in the CSV files.
• CSV Files: Contain the structures of the query molecules used in the study.
• pdga/: Includes an experimental version of the PDGA (Peptide Design Genetic Algorithm) used in the study.

Disclaimer

The current version of the PDGA included in this repository is functional but not fully polished. A more refined version will be available soon in a separate repository.

Usage

If you decide (at your own risk) to run the PDGA version included in this repository, please follow the instructions below:

1. Clone the repository:

   git clone https://github.com/reymond-group/10E60.git

2. Modify the "queries.csv" file to include the query structures you want in SMILES format.

3. Run the "run_queries.py" script to generate the results:

   python run_queries.py

Contact

For any questions or inquiries, please contact markus.orsi@unibe.ch.