Wicked chemistry and unit testing

After a discussion on starting development releases for CDK on cdk-devel, the discussion continued on the state of the CDK atom typer. Dan and Rajarshi have done tests in the past against PubChem and its DTP/NCI subset. Rajarshi made his analysis part of CDK Nightly, and provides but a summary (which seems broken: zero fails) and a detailed list. 3 minute read

Comparing JUnit test results between CDK trunk/ and a branch #2

I reported earlier on how to compare unit test results between CDK trunk and a branch. Later, I noted that the diff typically overestimates the fail count, when unit tests had been moved to a different module. Therefore, a sort has to be added. The code is also updated for the SVN directory restructuring: 1 minute read

MetWare, SKOS and Java Server Faces

The MetWare components are slowly coming together. The RAW data upload facility prototype went into beta stage, while the SKOS has proven really useful for various things. 2 minute read

JChemPaint for Bioclipse2

Today Ola, Jonathan and I have a mini-hack session on getting JChemPaint support ported from Bioclipse1 to Bioclipse2. And, we made some progress: less than 1 minute read

Blog Comments? No, Peer Reviews!

Via Carbon-Based Curiosities’s blogroll I found a number of new blogs (on top of the list I posted yesterday), and just added them to Chemical blogspace. This is something I found in Infiniflux!: less than 1 minute read

Comments on 'Rethinking software access'

bbgm was rethinking software access. The blog observes: 3 minute read

More CDK-Ruby users...

Via Rich’ blog, I was informed about the work by goesLightly on CampDepict, a Ruby-based application which uses the CDK for SMILES parsing and 2D diagram generation. With cdk-20060714.jar it’s using pretty ancient code, and I have not seen a screenshot. less than 1 minute read