Authors: Qihong Jiao, Zongzhao Qiu, Yuxiao Wang, Cheng Chen, Zhenghe Yang, Xuefeng Cui*
- *: To whom correspondence should be addressed.
Contact: xfcui@email.sdu.edu.cn
Publish: https://ieeexplore.ieee.org/document/9669846
Clone this repository by:
git clone https://github.com/xfcui/egGNN.git
Install packages by:
pip install -r requirements.txt
Run:
./run_ligpro.py --ligand SMILES --protein **.pdb --gpu GPU_NUM