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

@inproceedings{Mengyang_2024_IonGen,
  author       = {Mengyang Qu, Gyanendra Sharma, Naoki Wada, Hisaki Ikebata, Shigeyuki Matsunami and Kenji Takahashi},
  title        = {Machine Learning-Driven Generation and Screening of Potential Ionic Liquids for Cellulose Dissolution},
  year         = 2024,
  publisher    = {},
  howpublished = {},
}