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The Chemistry Development Kit

@cdk@fosstodon.org
mastodon 4.6.6
  • Open on fosstodon.org

Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.

0 Followers
0 Following
9 Posts
Joined December 01, 2024
website:
https://cdk.github.io/
latest article:
https://doi.org/10.1186/s13321-017-0220-4
GitHub:
https://github.com/cdk/
SourceForge:
https://sourceforge.net/projects/cdk/

Posts

Open post
cdk
The Chemistry Development Kit @cdk@fosstodon.org · Apr 18, 2026
The Chemistry Development Kit
@cdk@fosstodon.org

Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.

fosstodon.org
Replying to @egonw@social.edu.nl
@MatthiasMailaender@mastodon.social This text is now added: "The iordf module allows serializing an CDK IChemObject into RDF. For reading the CDKOWLReader and for writing the CDKOWLWriter."
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Open post
cdk
The Chemistry Development Kit @cdk@fosstodon.org · Apr 04, 2026
The Chemistry Development Kit
@cdk@fosstodon.org

Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.

fosstodon.org

Post CDK 2.12, the iordf module is in a separate Git repository: https://github.com/cdk/cdk-iordf

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Open post
cdk
The Chemistry Development Kit @cdk@fosstodon.org · Mar 20, 2026
The Chemistry Development Kit
@cdk@fosstodon.org

Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.

fosstodon.org
Replying to @dalke@toots.nu
@dalke we find 50: https://cdkdepict.cloud.vhp4safety.nl/depict/bot/svg?smi=CC(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C&w=-1&h=-1&abbr=on&hdisp=S&sma=%5B%24(%5BCD4H0X4%5D(-*)(-*)(-*)-*)%5D&zoom=1.3&annotate=none&r=0
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Open post
cdk
The Chemistry Development Kit @cdk@fosstodon.org · Mar 03, 2026
The Chemistry Development Kit
@cdk@fosstodon.org

Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.

fosstodon.org

CDK 2.12 was released: https://doi.org/10.5281/zenodo.18850648

The release notes are here: https://github.com/cdk/cdk/releases/tag/cdk-2.12

One new feature is support for atropisomers, see the screenshot

#openscience #cheminformatics

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Open post
cdk
The Chemistry Development Kit @cdk@fosstodon.org · Feb 27, 2026
The Chemistry Development Kit
@cdk@fosstodon.org

Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.

fosstodon.org

oh goodies...

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Open post
cdk
The Chemistry Development Kit @cdk@fosstodon.org · Nov 07, 2025
The Chemistry Development Kit
@cdk@fosstodon.org

Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.

fosstodon.org

BChemXtract, the new @BeilsteinInstitut@hessen.social ChemDraw parser and structure extractor, uses CDK 2.11


2.11

@BeilsteinInstitut@hessen.social

#cheminformatics #chemistry #openscience

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Open post
cdk
The Chemistry Development Kit @cdk@fosstodon.org · Sep 26, 2025
The Chemistry Development Kit
@cdk@fosstodon.org

Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.

fosstodon.org

this week, 25 years ago, @steinbeck@nfdi.social, @egonw@social.edu.nl, and @gezelter@sciencemastodon.com came together in South Bend., USA and founded the Chemistry Development Kit

#chemistry #openscience

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Open post
cdk
The Chemistry Development Kit @cdk@fosstodon.org · Sep 24, 2025
The Chemistry Development Kit
@cdk@fosstodon.org

Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.

fosstodon.org

@dalke@toots.nu released chemfp 5.0, a Python package for cheminformatics fingerprint generation, search, and analysis, with support for CDK fingerprints

You can install it on Linux-based OSes using:

python -m pip install chemfp -i https://chemfp.com/packages/

For more details see https://chemfp.com/docs/whats_new_in_50.html#cdk

#chemistry #python

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Open post
cdk
The Chemistry Development Kit @cdk@fosstodon.org · Sep 11, 2025
The Chemistry Development Kit
@cdk@fosstodon.org

Cheminformatics toolkit written in Java and started in September 2000, which can be used in Groovy, Python, and other languages too.

fosstodon.org

nice new R-group SMILES enumeration feature in the upcoming JChemPaint release, see https://github.com/JChemPaint/jchempaint/pull/225

#openscience #chemistry

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