Polars for chemistry

[bertiewooster]

Link to suggestion

https://bertiewooster.github.io/2023/03/10/Revisiting-a-Classic-Cheminformatics-Paper-The-Wiener-Index.html

Targeted section

Blog posts

Describe your suggestion

My blog post would be the first example of using Polars for science. It uses RDKit, one of the most popular packages for cheminformatics--the processing of chemical information. It points out helpful features of Polars including struct columns and unnest, joins, when-then-otherwise, and group_by.

Checklist

• checked if your suggestion is not already listed in Awesome Polars list.
• checked if it can fit in an existed section or suggest a new section and explain why your item does not fit into one and what would be the interest of your new section.
• checked when it's a repository if it's maintained (archived repository will be rejected).

[ddotta]

Thanks @bertiewooster for your suggestion ! It will be added to the list !