Yesterday and today I was in Cologne to meet with other ex-CUBIC researchers from Christoph's research group on chemoinformatics (and with Alexandr). Not all former group members where there, but on the other hand we were complemented with Pascal:

(Yes, the sun was very bright :)

The program was consisted of a couple of group things, like making a short list of articles to write up in the next few months. Yesterday evening ended in a very nice Biergarten called the Altenberger Hof.

In preparation for the Embrace Workshop for Bioclipse in May, I am working on the QSAR functionality of Bioclipse. A nice extension point got set up some time ago, called DescriptorProvider, and implemented by plugins to allow calculation of one or more descriptors for the selected molecules. Now, the functionality for the resulting matrix has been around for some time too.

What had not been available yet, was some GUI stuff to select descriptors to calculate, and the actual calculation.
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Last night, I released CDK 1.0 as the previous release candidate did not show up new major problems. It is far from a perfect release (see these still TODO's and Nightly, run by Rajarshi), but the core is pretty solid.

I would warmly thank everyone who has contributed to the project in one way or another (I worked more on maintainance than implementing functionality), as it has been a great pleasure to make CDK releases. OHLOH runs a rather nice developer hall of fame for the CDK.
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The Dutch Intermediair magazine of this week had a letter sent by a reader introducing Clusty, a web search engine that clusters the results. It does a pretty good job for 'egon willighagen':

It seems to use other engine to do the searching and focus on the clustering. Source engine exclude Google, and include Gigablast, MSN and Wikipedia.
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This blog deals with chemblaics in the broader sense. Chemblaics (pronounced chem-bla-ics) is the science that uses computers to solve problems in chemistry, biochemistry and related fields. The big difference between chemblaics and areas such as chem(o)?informatics, chemometrics, computational chemistry, etc, is that chemblaics only uses open source software, open data, and open standards, making experimental results reproducible and validatable. And this is a big difference!
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