CDK News 2.3 is scheduled for this month, and origanally planned to be distributed on the CDK5AW event. So, it’s a bit late. But the editorial process is converging… I realized that I forgot to mention the requirement for InChI’s whenever molecules are given.

The Jmol FAH team has just entered the Top 800 of most active Folding@Home teams. And they started monitoring contributions on a user level. Thus, I can now see how active I am within the team. And so can you! Join the team, and let’s get into the Top 500!

I’ve just uploaded kfile_chemical 0.9 . It has new translations for ES and DA, and plugins for InChI files. It will extract the InChI string as meta data (and will thus be used by the KDE desktop search Kat , and the InChI version number. Thinking about this, it might be useful to extract all layers as meta data, so that one can search on chemical formula and even connectivity, and find all matching structures.

After asking about it, Tom explained me how Taverna can pick up the apiconsumer.xml file from jars: just copy it into the root directory of the jar package. Easy as that. So, users now only need to copy the cdk-taverna.jar into the taverna-workbench-1.3/lib/ directory and have a nice chemoinformatics workbench environment. I’ll upload the jar to CDK’s project page right now.

I have just enabled CIA statistics for the Blue Obelisk SVN : /stats/project/cdk/blueobelisk . It’s done by using the ciabot_svn.py client script and hooked into the $REPOS/hooks/post-commit hook on the SVN server. The client script is slightly hacked to hard code the module name, which otherwise did not show up on the chat channel.

This new blog will deal with chemblaics in the broader sense, and will not be restricted to research in this field in which I am involved personally. Chemblaics (pronounced chem-bla-ics) is the science that uses computers to address and possibly solve problems in the area of chemistry, biochemistry and related fields. The general denomiter seems to be molecules, but I might be wrong there.

This week was the CDK5AW event, a workshop for users and developers of the Chemistry Development Kit (CDK). After talking with other developers we agreed on creating PDF and HTML versions of single articles that appeared in the CDK News newsletter. Well, I haven’t figured out how to create nice HTML (the latex2html does not give nice results, anyone ideas?), but for the PDF version I now have a pipeline.