GCNCharges 0.1.0
A partial atomic charge of nanoporous materials predicter
License: MIT

<h1 align="center">GCN Charge</h1>

<h4 align="center">

</h4>              

A MOF/COF charge predicter by **G**raph **C**onvolution **N**etwork.                           

[![Requires Python 3.9](https://img.shields.io/badge/Python-3.9-blue.svg?logo=python&logoColor=white)](https://python.org/downloads) [![Zenodo](https://img.shields.io/badge/DOI-10.5281%2Fzenodo.10822403-blue)](https://doi.org/10.5281/zenodo.10822403)  [![MIT](https://img.shields.io/badge/License-MIT-blue.svg)](https://github.com/sxm13/GCNCharges/LICENSE.txt) [![Gmail](https://img.shields.io/badge/Gmail-D14836?style=for-the-badge&logo=gmail&logoColor=white)](mailto:sxmzhaogb@gmail.com) [![Linux](https://img.shields.io/badge/Linux-FCC624?style=for-the-badge&logo=linux&logoColor=black)]() [![Windows](https://img.shields.io/badge/Windows-0078D6?style=for-the-badge&logo=windows&logoColor=white)]()          


# Website & Zenodo
IF you do not want to install GCN Charge, you can go to this :point_right: [link](https://gcn-charge-predicter-mtap.streamlit.app/), for this website, we use 8 digits.       
IF you want to DOWNLOAD full code and dataset, you can go to this :point_right: [link](https://zenodo.org/records/10822403) But we will not update new vesion in Zenodo, new vesion will upload here.            

# Reference
If you use GCN Charge, please cite [this paper]():
```bib
@article{,
    title={},
    DOI={},
    journal={},
    author={},
    year={},
    pages={}
}
```

# Bugs

 If you encounter any problem during using ***GCN Charge***, please talk to me ```sxmzhaogb@gmail.com```.                   

 
# Development

                  
| Database with DDEC Charges                                                                                                                                      | url                                                                                                                                        | size                                                                                                                                                                                                                                                                                                                                                                                              |
| ---------------------------------------------------------------------------------------------------------------------------------------------- | -------------------------------------------------------------------------------------------------------------------------------------------------------- | --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- |
| QMOF | [link](https://github.com/Andrew-S-Rosen/QMOF) | 16,779 |
| CoRE MOF 2014 DDEC | [link](https://zenodo.org/records/3986573#.XzfKiJMzY8N) | 2,932 |
| CoRE MOF 2014 DFT-optimized | [link](https://zenodo.org/records/3986569#.XzfKcpMzY8N) | 502 | 
| CURATED-COFs | [link](https://github.com/danieleongari/CURATED-COFs) | 612 |
        
 
**Group:**   [Molecular Thermodynamics & Advance Processes Laboratory](https://sites.google.com/view/mtap-lab/home?authuser=0)