polygnn_kit is a package for performing operations on infinite polymers. These operations are built on top of rdkit.
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}
}
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.