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cdk.fosstodon.org.ap.brid.gy
The Chemistry Development Kit
@cdk.fosstodon.org.ap.brid.gy
10 followers 1 following 16 posts
Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.

[bridged from https://fosstodon.org/@cdk on the fediverse by https://fed.brid.gy/ ]
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cdk.fosstodon.org.ap.brid.gy
nice new R-group SMILES enumeration feature in the upcoming JChemPaint release, see https://github.com/JChemPaint/jchempaint/pull/225

#openscience #chemistry
Screenshot of a frame of one of the videos in the linked pull request, showing a chemical structure with various R-groups on the left (code and R group values), and on the right a list of SMILES combinatorial structures generated from the input on the left.
September 11, 2025 at 11:44 AM
cdk.fosstodon.org.ap.brid.gy
Impact of our articles (and part of that of our source code; not every citation is an article where the CDK is used), according to OpenAlex. About 75 citations per year, totalling to 1716. And note how often those articles are cited.
Screenshot of the link OpenAlex page, showing a query asking for all articles citing 5 articles (3 main articles, and 2 derivaties) and then the 4 most cited articles (citing the CDK) on the left, and some statistics on the right. These include the total citation sum (1,716), that 58.7% of the citing articles have been published open access, that they are mostly artices (1267), followed by preprints, reviews, book chapters, and dissertations (32). And that most citations come from the USA (380), followed by Germany (272), China (217), UK (210), and Switzerland (100).
April 20, 2025 at 7:24 AM
cdk.fosstodon.org.ap.brid.gy
a beta release of JChemPaint 3.4 is now out: https://github.com/JChemPaint/jchempaint/releases/tag/3.4b

#cdk25ugm
Screenshot of JChemPaint with a SMILES with stereoinfo for the Pt for cis-platin and trans-platin
March 11, 2025 at 11:23 AM
cdk.fosstodon.org.ap.brid.gy
the main JChemPaint branch has been rebased on CDK 2.10 and contains many new improvements. This PR contains a few short videos with some of the changes: https://github.com/JChemPaint/jchempaint/pull/199

#chemistry
Screenshot of a still of one of the videos, showing an editing session in the JChemPaint 2D chemical editor, with a highlighted alkane chain attached to a phenyl ring, about the be rotated.
March 4, 2025 at 9:54 PM