CDK Bug Squash Party - Day 5

Day 5 was formally the last day (see also the summaries of day 1 , day 2 and day 3/4 ) of the Chemistry Development Kit Bug Squash Party (BSP). Miguel uploaded the last bits of his CDK PDBPolymer to CML to CDK PDBPolymer roundtripping functionality (closing a bug and a feature request in one go). Have not tested this first hand yet, but looking forward to playing with this bit of code. Kai continued to work on the more difficult bits of the code refactoring, resulting in fewer though more comprehensive commits. Stefan fixed another bug in JChemPaint; the rendering of implicit hydrogens. 2 minute read

CDK Bug Squash Party - Day 3 and 4

Because I was struggling hard with default values for cdk.interfaces fields, I did not have time to write up the Bug Squash Party report for day 3 (see also day 1 and day 2 ). But here it is. 1 minute read

CDK Bug Squash Party - Day 2

Like yesterday I will give short overview of things done at the Chemistry Development Kit Bug Squash Party (BSP). I think Stefan was the only to fix and close a bug report yesterday. Rajarshi added the MDE descriptor (yes, during a BSP new code might be commited too ;) less than 1 minute read

CDK Bug Squash Party - Day 1

I plan to do a daily coverage of the Chemistry Development Kit Bug Squash Party (BSP). While Stefan was working hard to get the wiki machine back online after a hard-disc crash, Rajarshi, Miguel and me have been working hard. Miguel started to work on missing JUnit tests for bugs reported on SourceForge and Rajarshi fixed PMD, JavaDoc and other problems. I wrote 19 new JUnit tests and fixed two bugs, but with 44 bugs still open at SourceForge, there is quite some work to do. Luckily, several others will join in later this week. less than 1 minute read

Chemo::Blogs #1

There are a number of links I wanted to blog about, but never really had time for yet. Here’s a short review of a them. Bio::Blogs is a series of summary/review articles of bio related blogs, and definately worth putting in your aggregator. Maybe someone is interested in setting up a Chemo::Blogs for chemistry blogs? 1 minute read

Complex PDB documents using the Bioclipse ChildResourceCreator

Some time ago I blogged about the ChildResourceCreator extension point in Bioclipse and hinted as using that for PDB files. which contain 3D molecular models, sequences and bibliographic information. Using the new extension point, Bioclipse now treats PDB files as complex documents, creating child resources for the 3D molecular model (using the CDK plugin), and a sequence resource (using the BioJava plugin). less than 1 minute read

"Jmol and the CDK add powerful chemical capabilities", says Munos in Nature Reviews Drug Discovery

Bernard Munos at Eli Lilly & Co. wrote up a lengthy analysis on open source in drug discovery in Nature Reviews Drug Discovery: Can open-source R&D reinvigorate drug research? (DOI:10.1038/nrd2131). When scanning the article I saw this quote: less than 1 minute read