Do people use chemfp's The Chemistry Development Kit (CDK) support? It's part of the standard chemfp installation. No license key needed. Here's a taste of chemfp 4.0's new cross-cheminf. toolkit API to read molecules and generate fingerprints. Or, replace "cdk" with "rdkit", "openbabel", or "openeye".

"SonarCloud found a bug in a 37 year old paper :-)" #PeerReview github.com/cdk/cdk/pull/8…

The history of CDK pubs.acs.org/doi/10.1021/ci… eurekaselect.com/article/1201 doi.org/10.1186/s13321… #OpenScience #OpenSource #cdk20y

Continuing with the implementations of CDK over the past years Emma Schymanski #cdk20y

we just had our 20 year anniversary (a bit delayed). At the start people wondered seriously about the sustainability. After two decades we can safely say, yes, #openscience also works in #cheminformatics github.com/cdk/cdk/graphs…

"As CDK is Java-based, its classes are accessed in Python via JPype [19]." jcheminf.biomedcentral.com/articles/10.11…

new chemfp release (includes the CDK): chemfp.readthedocs.io/en/latest/what…

just fyi, there is a lot happening right now. There are people working on CDK in AMBIT, CDK in KNIME, and integration of new functionality into the CDK.

the next time you visit github.com/cdk/cdk you may see the a popup dialog. we changed the name of the default branch of 'main':

CDK 2.8 is out! github.com/cdk/cdk/releas…

there is a pull request for SMIRKS support. Plz have a look at the functionality, API, and give us your feedback github.com/cdk/cdk/pull/9…

if you like the CDK, plz star it on GitHub: github.com/cdk/cdk/starga…

Fun quick patch last night, additional reaction arrow types: github.com/cdk/cdk/pull/9…. Now to work out how to get these into to CDK depict

Arrow display now live on Cris Kim depict (dev). You can change the default with a drop down box or use a Data-Sgroup (via CXSMILES) to specify it.

Just finished developing JMolecularEnergy the first open source library for calculating MMFF94 force field in java! you can load molecules using The Chemistry Development Kit (CDK) and calculate their potential energy or minimize it.Check it out here ramimanaf.github.io/JMolecularEner… #chemoinformatics #java #rdkit

🧬 Today’s #ELIXIRFridayReads is a FAIRplus, funded by Innovative Health Initiative, paper focusing on the #FAIRCookbook 🧑‍🍳 - an online resource for “FAIR doers” in the #LifeSciences 🔑 Read more: doi.org/10.1038/s41597…

Last year, @csteinbeck's team published "Scaffold Generator: a Java library implementing molecular scaffold functionalities in the [... CDK]" doi.org/10.1186/s13321… Over the past year we have modularized it and the SNAPSHOT is now usable in Maven: s01.oss.sonatype.org/content/reposi…

The ChemistryDevelopmentKit (CDK) Java chemistry toolkits v2.9 is out! - More reaction arrow types - Multi-step Reaction SMILES extension/depiction - Universal (InChI) SMILES for large molecules - Better abbreviations #cheminformatics #CDK #Java Info: github.com/cdk/cdk/releas…

you can also follow us on #mastodon at fosstodon.org/@cdk