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

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

Here's a new post about cytochrome P450 (CYP) and small drug molecules, specifically on CYP3A4 and 2D6 inhibitors. At one point I thought I might not be able to finish it properly, glad I did, many thanks to @baoilleach

https://jhylin.github.io/Data_in_life_blog/posts/20_Cyp3a4_2d6_inh/1_CYP450_drugs.html

#metabolism #toxicology #structural_alerts #pandas #RDKit
#cheminformatics #Python #pyladies

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

Tautomers are different forms of a chemical that easily interconvert. You might start with one structure, but when you dissolve it, it changes! This blog post compares several tautomer generation algorithms. It also examines how effective InChI (International Chemical Identifier) is at representing all tautomers with a single InChI.

Thanks to Marc Nicklaus for contributing tautomers and more.

#Python #RDKit #Polars #chemistry #cheminformatics

https://bertiewooster.github.io/2024/05/01/Tautomer-Sources-Comparison.html

Currently looking into #CSharp and it actually looks like a viable option to develop #DataScience related tools on and for Linux.
There are even multiple #RDKit bindings available
Any opinions on this?

This post does a great job of getting into details of how tricky it can be to distribute complex python packages which include native code: https://labs.quansight.org/blog/building-scipy-with-flang

It makes me *very* thankful that the #RDKit, non-trivial though it may be, only uses C/C++ for the native code.

If you need to draw rows and columns of molecules, my #RDKit code contribution MolsMatrixToGridImage() in the new 2023.09.1 release can make it easier. There are example use cases for synthesis and maximum common substructure in my guest post on the RDKit blog
#chemistry #RealTimeChem #cheminformatics https://greglandrum.github.io/rdkit-blog/

Yay! I managed to get the #RDKit blog ported over from #fastpages to #quarto.
https://greglandrum.github.io/rdkit-blog/
I'm sure that I will be finding little problems for the next 6 months, but the migration was pretty painless overall.

Hi. I'm a scientist and programmer based in Basel, Switzerland. I'm a long-time advocate of #OpenSource and #OpenScience and am the primary developer of the #RDKit.