Data for "Grouper: symmetry-aware functional-group graph representations for generative exploration of chemical space"

This repository hosts a .zip file (reproducibility-collection.zip) that contains all the scripts and the data for generating the figures displayed in the manuscript and supplementary information for "Grouper: symmetry-aware functional-group graph representations for generative exploration of chemical space" published in Nat. Comp. Sci. in 2026. The data is stored as a zip file. The PDF file README.pdf (and its markdown version README.md) contain all the information needed to locate the data and corresponding scripts.