IonGen: An organic ion generator

IonGen is a repository for generating de novo organic ions utilizing a combination of Monte Carlo tree search and recurrent neural network techniques

Usage

Installation:

Clone the repository and install the required packages:

conda create -n IonGen python=3.8
conda activate IonGen
conda install cudatoolkit=11.8.0
conda install cudnn=8.9.2.26 -c anaconda
pip install tensorflow==2.13.0 rdkit==2023.9.4 pandas==1.5.3 graphviz

To generate de novo cations:

python gen_cations.py

To generate de novo anions:

python gen_anons.py

Generated ions:

Virtual molecular library of 1 million generated cations and 1 million generated anions, named IonGen_1M, can be found at this link: https://figshare.com/articles/dataset/IonGen_1M/26343901

Reference

If you find the code useful for your research, please consider citing

Qu, M., Sharma, G., Wada, N. et al. Machine learning-driven generation and screening of potential ionic liquids for cellulose dissolution. J Cheminform 17, 78 (2025). https://doi.org/10.1186/s13321-025-01018-z