A Partial Atomic Charge Predicter for Porous Materials based on Graph Convolutional Neural Network (PACMAN)

Installation

pip install -r requirements.txt

Charge Assignment      

 
You can put your cif files in any folder, but please run the code and jupyter notebook in this folder.                

bash

python GCNCharge.py [folder name] [MOF/COF]
example: python GCNCharge.py test_file MOF

notebook

import GCNCharge4notebook
GCNCharge4notebook.GCNChagre(file="./test/test_cubtc/",model="MOF")

file: your folder contains cif files                               
model: MOF or COF                                                   
there is an example in GCNCharge.ipynb

Website

IF you do not want to install GCN Charge, you can go to this :point_right: [link](https://gcn-charge-predicter-mtap.streamlit.app/)        

Reference

If you use GCN Charge, please cite:
bib
@article{,
    title={},
    DOI={},
    journal={},
    author={},
    year={},
    pages={}
}

Bugs

 If you encounter any problem during using GCN Charge, please talk to me [email protected].