The new #RDKit blog post is a short discussion of an idea for making new features available more quickly.
https://greglandrum.github.io/rdkit-blog/posts/2023-08-25-about-rdkit-versioning.html

Here's another web app built aiming towards non-coding lab chemists (my two cents towards this) - https://jhylin.github.io/Data_in_life_blog/posts/15_Molviz/Molviz.html

Quick features of the app:
- viewing and highlighting substructures in 2D compound images (for deployed version)
- viewing, saving and highlighting 2D images (for localhost version)

For interactive data table part: https://jhylin.github.io/Data_in_life_blog/posts/15_Molviz/itables.html

Big thanks to #rdkit, #datamol, #pyshiny, #itables, #pandas, #polars & #python.

📝 "Working with scaffolds in small molecules"

👤 Jennifer HY Lin (@jhylin)

🔗 https://jhylin.github.io/Data_in_life_blog/posts/14_Scaffolds_in_small_molecules/chembl_anti-inf_data_prep_current.html

#pyladies #python #rdkit #datamol #pandas #polars #cheminformatics

Latest blog post: Working with scaffolds in small molecules - manipulating SMILES strings with functions to read & query multiple SMILES. Many thanks to datamol, RDKit and several other great work with acknowledgements mentioned in post - https://jhylin.github.io/Data_in_life_blog/posts/14_Scaffolds_in_small_molecules/chembl_anti-inf_data_prep_current.html
#drugdiscovery #datamol #rdkit #compchem #cheminformatics

The second #RDKit blog post from the "comparing data from different assays" rabbit hole: this time looking at how comparable Ki assays are.
https://greglandrum.github.io/rdkit-blog/posts/2023-06-17-overlapping-Ki-assays1.html

This #RDKit blog post is the first product of a recent journey down a rabbit hole that was deeper than anticipated. This probably won't be the only post/writing on the topic.

https://greglandrum.github.io/rdkit-blog/posts/2023-06-12-overlapping-ic50-assays1.html

Today's #RDKit blog post is my next foray into the ongoing battle against underdocumentation. 🙄
https://greglandrum.github.io/rdkit-blog/posts/2023-05-26-drawing-options-explained.html

Try to use recent version exmol #exmol #rdkit #chemoinformatics https://iwatobipen.wordpress.com/2023/05/04/try-to-use-recent-version-exmol-exmol-rdkit-chemoinformatics/ via @iwatobipen

RT @dr_greg_landrum
The new #RDKit blog post is a quick overview of some of the new stuff in the most recent release.

https://greglandrum.github.io/rdkit-blog/posts/2023-05-03-new-release-highlights.html

The new #RDKit blog post is a quick overview of some of the new stuff in the most recent release.
https://greglandrum.github.io/rdkit-blog/posts/2023-05-03-new-release-highlights.html

The next major #RDKit release, v2023.03.1 is finally here: https://github.com/rdkit/rdkit/releases/tag/Release_2023_03_1

Builds of the new version are up on conda-forge and NPM and I believe the pypi version will also be updated soon.

The new #RDKit blog post digs into the interpretation of a family of pretty black-box seeming descriptors: https://greglandrum.github.io/rdkit-blog/posts/2023-04-17-what-are-the-vsa-descriptors.html

The newest #RDKit blog post explores how using very short fingerprints (as short as 64 or 128 bits!) for similarity searching.
https://greglandrum.github.io/rdkit-blog/posts/2023-03-26-fingerprint-size-and-similarity-searching1.html

Jazzy a Python library to calculate a set of atomic/molecular descriptors. #RDKit https://www.macinchem.org/blog/files/9b3ca73e55356e2b2aaee7783385b578-2913.php

This week's #RDKit blog post is a technical one. It shows how to set up an environment to build the RDKit from source. This is an important first step for people who want to contribute to the project.
https://greglandrum.github.io/rdkit-blog/posts/2023-03-17-setting-up-a-cxx-dev-env2.html

#ChemInformatics pioneer Harry Wiener used the path number (now called Wiener index) to model the the boiling point of alkanes in 1947. My #Python blog post revisits his #chemistry paper using digital tools such as #RDKit, #Polars, #matplotlib, #seaborn, and #py2opsin.

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

Thanks @cthoyt for suggesting to use black to format the code.

cc @ritchie46 @dr_greg_landrum @apahl @egonw @rapodaca @macinchem @matt

This week's blog post is a quick tutorial showing how to use the #RDKit together with intake to work with data catalogs using chemical data formats.
The topic may seem a bit in the weeds, but this kind of thing can be really helpful!
https://greglandrum.github.io/rdkit-blog/posts/2023-03-09-using-intake-for-chemistry.html

The new #RDKit blog post demonstrates how to do RMSD-based clustering of conformers. There's a twist in there to make sure that symmetry is handled correctly.
https://greglandrum.github.io/rdkit-blog/posts/2023-03-02-clustering-conformers.html

Save the date! This year's #RDKit UGM will take place in Mainz Germany from 20-22 September. @CzodrowskiPaul will be our host this time (this is Paul's second time hosting the UGM!).
More details and a registration link will come early next week.

This week's #RDKit blog post is another tutorial: this time looking at the RDKit's implementation of feature maps.
https://greglandrum.github.io/rdkit-blog/posts/2023-02-24-using-feature-maps.html