Remote

The Chemistry Development Kit

@cdk@fosstodon.org

mastodon 4.7.3

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/

cdk/cdk: CDK 2.9

New Features and APIs Hydrogen normalisation A new API has been added to simplify hydrogen representation normalisation. In the past we had the ability to suppress all hydrogens, make them all explicit or remove all non-chiral hydrogens. We now have a single function which does all of this, the caller specifies what you want and it will add/remove hydrogens as needed keeping all internal state correct and in sync. IChemObjectBuilder bldr = SilentChemObjectBuilder.getInstance(); SmilesParser smip

The Chemistry Development Kit @cdk@fosstodon.org

· 12mo ago

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

The Chemistry Development Kit @cdk@fosstodon.org

· 11mo ago

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

2.11

https://hessen.social/@BeilsteinInstitut/115497448450303612

#cheminformatics #chemistry #openscience

hessen.social

Beilstein-Institut (@BeilsteinInstitut@hessen.social)

Attached: 1 image BChemXtract - a ChemDraw parser and structure extractor - is our first open source software project and is available on @github@hachyderm.io: 🔗 https://github.com/Beilstein-Institut/BChemXtract #openscience #opensource #FAIRdata #FAIRchemistry #cheminformatics #GitHub #BeilsteinCheminfoLabs #BChemXtract

The Chemistry Development Kit @cdk@fosstodon.org

· 5mo ago

Replying to

@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."

The Chemistry Development Kit @cdk@fosstodon.org

· 13mo ago

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

#openscience #chemistry

GitHub

Rgroup fixes by johnmay · Pull Request #225 · JChemPaint/jchempaint

Gets the Rgroup functionality "working". The nature of how it's done the RGroup undo/redo is bit iffy but it is functional. Useful to test with the example files in JChemPaint. I adde...

The Chemistry Development Kit @cdk@fosstodon.org

· 12mo ago

@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