Toots for jemonat@fosstodon.org account

Written by Jeremy Monat on 2024-11-25 at 18:17

As the YouTubers would say, “A lot of you have been asking me about how to write #cheminformatics blog posts.” Well, not a lot, but at least a couple! Here's my process. https://bertiewooster.github.io/2024/11/21/Cheminformatics-Blogging-How-To.html

[#]Python #RDKit #chemistry

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Written by Jeremy Monat on 2024-11-18 at 18:26

[#]introduction My education is in #chemistry which I’ve combined with my #software development experience as #cheminformatics. I've been coding and blogging about that at https://bertiewooster.github.io/ I just set up a bridge to Bluesky from Mastodon where I’m at https://fosstodon.org/@jemonat

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Written by Jeremy Monat on 2024-11-04 at 17:26

I thought of a #cheminformatics project idea to label the NMR chemical shift of atoms on a molecular structure, and it turns out that already exists: CASCADE, ChemicAl Shift CAlculation with DEep learning from Yanfei Guan and Robert Paton. Nice application of #ML #MachineLearning for #chemistry! Web interface at https://nova.chem.colostate.edu/cascade/predict/, code on GitHub https://github.com/patonlab/CASCADE. Example: 1H (proton) NMR shifts labeled on the repeat unit from my last blog post https://bertiewooster.github.io/2024/10/15/Color-from-Conjugation.html. #python #ML

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Written by Jeremy Monat on 2024-10-15 at 18:07

Why do some organic molecules have a color? It's usually because of a long chain of conjugated bonds. In my #cheminformatics blog post, I search 20K datapoints to find a series of molecules where extending the conjugated chain increases the absorption wavelength. https://bertiewooster.github.io/2024/10/15/Color-from-Conjugation.html #RDKit #Python #Polars #chemistry #greatTables #Altair

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Written by Jeremy Monat on 2024-09-30 at 21:39

I'm working on a #cheminformatics blog post about optical properties--how visible light interacts with #molecules. I found a great open-access dataset "Experimental database of optical properties of organic compounds" with 20,236 data points. https://www.nature.com/articles/s41597-020-00634-8 #chemistry #Python

My blog is at https://bertiewooster.github.io/.

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Written by Jeremy Monat on 2024-08-12 at 17:07

I'm honored that my blog post Comparing Tautomer Generation Algorithms was featured in the quarterly Cambridge #Cheminformatics Newsletter as "a very thorough" read on a "painful" (tough) topic

https://www.drugdiscovery.net/2024/08/08/cambridge-cheminformatics-newsletter-june-august-2024-events-vacancies-resources/ #chemistry #Python #RDKit #Polars

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