/PSEvolve

PSEvolve is a graph-based genetic algorithm for molecular design

Primary LanguagePythonMIT LicenseMIT

PSEvolve - a graph-based molecular design algorithm

Description

PSEvolve is a graph-based genetic algorithm for molecular design.
PSEvolve was applied for designing solvents with high lignin solubilities and lignocellulose processing here.

main.py:

  • main file for solvent design.

utils.py:

  • contains all functions of PSEvolve

How to cite PSEvolve:

@Article{
author ="Laura König-Mattern, Edgar I. Sancez Medina, Anastasia O. Komarova, Steffen Linke, Liisa Rihko-Struckmann, Jeremy Luterbacher, Kai Sundmacher",
title  ="Machine learning-supported solvent design for lignin-first biorefineries and lignin upgrading",
journal  ="Nature Communications (submitted)",
year  ="2024"
}

Requirements

The following packages are required:

  • RDKit >= 2021.03.1
  • networkx >= 2.6.3

License

This material is licensed under the MIT License and is free and provided as-is.
If you use the code provided in this repository please cite the original publication.