The Shape of Porphyrins - Normal Structural Decomposition

Published: 18-12-2020| Version 1 | DOI: 10.17632/dcmtygbpyj.1
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Description

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.

Files

Steps to reproduce

Instructions are included in the <notebooks> section.