pschmidtke

Migration of my blog to quarto is done & the blog is available again here:
https://pschmidtke.github.io/blog

Also took the time to recompile a new release of the COD in SD format, available here: https://zenodo.org/record/7860342#.ZEd8qexBxTZ

#compchem #sbdd #structuralbiology #crystallography #drugdiscovery

Spinning coral

Apr 25, 2023 at 7:10amWeb
Show threadGreg LandrumApr 25, 2023
@pschmidtke Thanks for the COD SD!
Show threadpschmidtkeApr 25, 2023
@dr_greg_landrum would be interesting to track major changes of stats over time :)
Show threadGreg LandrumApr 25, 2023

@pschmidtke Agreed!

Out of curiosity: what's your workflow for producing the SDF? Are you using the Data Warrior file or working from the raw CIFs?

Show threadpschmidtkeApr 25, 2023
@dr_greg_landrum the raw cifs - I just reran the things described here: https://pschmidtke.github.io/blog/posts/post-with-code/2021-01-25-cod-and-torsion-angles/2021-01-25-cod-and-torsion-angles.html
Spinning coral - Crystallography Open Database and torsion angle statistics with rdkit

First steps to check how easy / feasible it is to extract torsion angle statistics from the COD