The Chemistry Development KitMar 22, 2025

Jonas Schaub: "Last week, I presented my work on algorithmic substructure extraction (scaffolds, functional groups, and aglycones) at the Chemistry Development Kit User Group Meeting (#CDK25UGM) in Maastricht.

You can now find my slides on Zenodo: https://doi.org/10.5281/zenodo.15058008"

#cheminformatics #openscience

Scaffolds, Functional Groups, Aglycones: Algorithmic Substructure Identification with CDK

Dr Jonas Schaub's presentation about "Scaffolds, Functional Groups, Aglycones: Algorithmic Substructure Identification with CDK" held at the Chemistry Development Kit 2025 User Group Meeting in Maastricht on 10th of March 2025.

Zenodo
Show threadEgon WillighagenMar 16, 2025

@egonw one things I learned about was the notion of "attachment points" in CXSMILES... works nicely in @wikidata :) (ht to John Mayfield)

#CDK25UGM

Egon Willigh☮gen 🟥Mar 16, 2025
the #CDK25UGM was great and exhausting. the rest of the week I did get around to writing up some notes from the second day, but I did now: https://doi.org/10.59350/n7e6r-p1e93
cdk2024 #5: Chemistry Development Kit User Group Meeting - Day 2

Where the first workshop day had several talks about new and old features of the Chemistry Development Kit (CDK), the second day was a hackathon day. We hacked and we talked. The coding was not mostly only the CDK repository itself, but some things happened there too:

chem-bla-ics
Matthias MailänderMar 13, 2025
#JChemPaint based on @cdk really is a gem from the 90s. The 2D chemical structure editor got a beta release yesterday after nearly a decade and during the #CDK25UGM hackathon I created a #flatpak at https://flathub.org/apps/io.github.jchempaint.JChemPaint for it.
Install JChemPaint on Linux | Flathub

Chemical 2D structure editor

Flathub - Apps for Linux
The Chemistry Development KitMar 11, 2025

a beta release of JChemPaint 3.4 is now out: https://github.com/JChemPaint/jchempaint/releases/tag/3.4b

#CDK25UGM

Release JChemPaint (3.4-beta) · JChemPaint/jchempaint

This release provides a beta release for a recent build of JChemPaint built on the latest version of Chemistry Development Kit (v2.10). This includes many quality of life improvements for drawing s...

GitHub
The Chemistry Development KitMar 11, 2025
you can now also find a mirror of on @Codeberg: chemistry-development-kit #CDK25UGM
Show threadEgon WillighagenMar 11, 2025

@dalke @cdk okay, here you go: https://codeberg.org/chemistry-development-kit/cdk

#CDK25UGM

cdk

cdk

Codeberg.org
Egon Willigh☮gen 🟥Mar 11, 2025

I like it how I can now have FAIR metadata about funder grants related to my blog posts :) And @rogue_scholar picks it up nicely! Works already for @EUCommission funding already (see screenshot), and I will use it for NWO grants too, thx to @bioregistry :)

#CDK25UGM
#openscience

Show threadEgon WillighagenMar 11, 2025

@cdk the hackathon has started. you can "see" us in action at https://github.com/cdk

#CDK25UGM

Egon WillighagenMar 11, 2025

after a great first @cdk user group meeting (see "cdk2024 #4: Chemistry Development Kit User Group Meeting - Day 1", https://doi.org/10.59350/e08pe-thb38), today we will have a hackathon (starting in about an hour)

#CDK25UGM