The Shape of Porphyrins - Normal Structural Decomposition

These data include supplementary interactive plots for the paper entitled “The Shape of
Porphyrins”, as well as the precalculated databases for the generation of said plots. The
NSD program, written in python, is included as source code, which allows for the regeneration of
these databases from the CCDC CSD porphyrin subset, available from the Cambridge
Crystallographic Data Centre ([ccdc.cam.ac.uk/]ccdc.cam.ac.uk/) or Protein Data Bank
(www.rcsb.org). Instructions for the generation of databases are included with an example in a
iPython notebooks in the /notebooks/ directory. This program runs with python 3.8, and requires
the libraries enumerated in requirements.txt.
Additionally, this program is available in an online form at https://www.sengegroup.eu/nsd,
offering a simple method to compare measured structures with the precomputed data-set, as well
as data reduction, analysis of clustering behavior and plotting.