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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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Reposted by The Chemistry Development Kit
egonw.social.edu.nl.ap.brid.gy
@egonw@mastodon.social one things I learned about was the notion of "attachment points" in CXSMILES... works nicely in @wikidata :)

#cdk25ugm
Screenshot of a record of Wikidata of a (P31 = instance of) "functional group", showing a regular SMILES with a "[*]" and a CXSMILES with the same but the "CX" addition "$_AP1$" causing the CDK-depiction to show a wigly line perpendicular to the bond "attaching the functional group" to the rest of the molecule.
March 16, 2025 at 7:07 PM
cdk.fosstodon.org.ap.brid.gy
preview:

flatpak install --user https://dl.flathub.org/build-repo/169405/io.github.jchempaint.JChemPaint.flatpakref
March 11, 2025 at 8:27 PM
cdk.fosstodon.org.ap.brid.gy
- JME Website: https://ramimanaf.github.io/JMolecularEnergy/
- Github Repository: https://github.com/RamiManaf/JMolecularEnergy
Java Molecular Energy
A Java library that support various operations in force fields
ramimanaf.github.io
February 28, 2025 at 10:27 AM