https://github.com/rishigurnani/polygnn_kit
A package for performing operations on infinite polymers.
https://github.com/rishigurnani/polygnn_kit
polymer-informatics rdkit
Last synced: 10 months ago
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A package for performing operations on infinite polymers.
- Host: GitHub
- URL: https://github.com/rishigurnani/polygnn_kit
- Owner: rishigurnani
- Created: 2022-05-29T23:11:18.000Z (about 4 years ago)
- Default Branch: main
- Last Pushed: 2023-06-24T20:59:42.000Z (about 3 years ago)
- Last Synced: 2025-07-28T15:26:14.930Z (11 months ago)
- Topics: polymer-informatics, rdkit
- Language: Python
- Homepage:
- Size: 52.7 KB
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
# polygnn_kit
`polygnn_kit` is a package for performing operations on infinite polymers. These operations are built on top of `rdkit`.
## Citation
If you use this repository in your work please consider citing us.
```
@misc{https://doi.org/10.48550/arxiv.2209.13557,
doi = {10.48550/ARXIV.2209.13557},
url = {https://arxiv.org/abs/2209.13557},
author = {Gurnani, Rishi and Kuenneth, Christopher and Toland, Aubrey and Ramprasad, Rampi},
keywords = {Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, FOS: Physical sciences},
title = {Polymer informatics at-scale with multitask graph neural networks},
publisher = {arXiv},
year = {2022},
copyright = {arXiv.org perpetual, non-exclusive license}
}
```
## License
This repository is protected under a General Public Use License Agreement, the details of which can be found in `GT Open Source General Use License.pdf`.