This public repository provides the datasets, code, and supporting figures for the paper "A database framework for rapid screening of structure-function relationships in PFAS chemistry". Please check the paper's "code availability" and "data availability" sections for more information.
The paper is freely available at https://www.nature.com/articles/s41597-021-00798-x
The repository is also freely available at figshare: https://doi.org/10.6084/m9.figshare.c.5043566
Authors:
An Su & Krishna Rajan
Department of Materials Design and Innovation, University at Buffalo, Buffalo, NY, USA