Implementation of MechFinder developed by Prof. Yousung Jung group at Seoul National University (contact: yousung@gmail.com)
Shuan Chen (shuan75@snu.ac.kr), Ramil Babazade (ramil_babazade@kaist.ac.kr)
- Python (version >= 3.6)
- Numpy (version >= 1.16.4)
- RDKit (version >= 2019)
Create a virtual environment to run the code of MechFinder.
git clone https://github.com/kaist-amsg/MechFinder.git
cd MechFinder
conda create -c conda-forge -n rdenv python -y
conda activate rdenv
See Demo.ipynb for running instructions and expected output for single and multiple reaction mechanism labeling with MechFinder.
@article{chen2024large,
title={A large-scale reaction dataset of mechanistic pathways of organic reactions},
author={Chen, Shuan and Babazade, Ramil and Kim, Taewan and Han, Sunkyu and Jung, Yousung},
journal={Scientific Data},
volume={11},
number={1},
pages={863},
year={2024},
publisher={Nature Publishing Group UK London}
}
This project is covered under the MIT License.