Data Set "Systematic partitioning of proteins for quantum-chemical fragmentation methods using graph algorithms"

Data set accompanying the publication "Systematic partitioning of proteins for quantum-chemical fragmentation methods using graph algorithms"

The data set contains:

- Input script for PyADF (v0.97) for calculating (a) all two body terms to use as graph weights and (b) fragmentation error for all k and nmax (aspf)

- PDB files of proteins and the "regions of interest" (RoI) used in this work.

- Raw data: protein graph representations, resulting partitions, data underlying all figures shown in our article.

- Jupiter notebook to create all figures shown in the article and in the supporting information from data in the results folder.

- Images of protein structures and graph representations of ubiquitin.