chem-bla-ics

Together with Christoph, Christian and Jerome, I will be representing the Blue Obelisk movement on the first First Workshop on Chemoinformatics in Europe with the topic Research and Teaching. Though I wonder what this excludes? Development? Can't imagine that commercials companies will not be represented as usual. Moreover, it will likely include some bioinformatics too, unless you consider that to deal with sequences only.

I have my laptop with me, and, of course, the Blue Obelisk Live CD 2 on which the mouse now actually works. Bioclipse 0.9.1 does not work, though; will report that bug later.

Geoff Hutchinson should blogged about his OS/X ChemSpotLight, an indexing tool for chemistry documents. It's like, but more advanced than, the kfile_chemical and Kat I have been working on (with others) for the KDE desktop (see earlier blog items).

ChemSpotLight currently does more than the KDE tools: it adds Spotlight comments. I assume these are like the Linux extended attributes, used for example by Beagle.

Yesterday I installed the Eclipse Web Tools Platform again, and now succesfully, using the Eclipse update mechanism, on my Kubuntu dapper eclipse install. Because it has a validating XML editor, the one last thing I still needed jEdit for. (I do miss the vertical selection feature of jEdit, though.) It signals me of errors, and allows autocompletion.

November last year, I reported my plans to develop a live CD with all our favorite chemo- and bioinformatics software. Bioclipse requires Java5 and sort of still depends on the Sun JVM (I will experiment with classpath-generics later), but is now distributable with operating systems. So, I made a Kubuntu derived operating system with OpenBabel, Jmol, PyMOL, Bioclipse, and, on systems level, the chemical MIMEs and kfile_chemical, wich extends the desktop with chemistry awareness.

Classpath 0.91 is released with 1.45 million lines of code and with 98.96% coverage of Java 1.4.2, and 99.82% of java.swing. Or, as Dave calls it: 0.91 rocks! JChemPaint runs again (they fixed the XML parsing problem), and Jmol still runs, but slow.

BioMed Central is setting up a new peer-reviewed, open access journal Source Code for Biology and Medicine. It will "encompass all aspects of workflow for information systems, decision support systems, client user networks, database management, and data mining". Basically, anything that fits into chem-bla-ics. (Thanx to Werner, for pointing me to the website!)

The 'source code' aspect is the interesting thing of this new journal.

Timo Hannay blogged in Nature's Nascent blog about the Open Text Mining Interface (OTMI), which is "a suggestion from Nature about how we might achieve text-mining and indexing purposes". The idea is that each article has a link pointing to a machine readable file containing raw data about (and from?) the article.

Joerg Wegner mentioned in his blog the graph mining program ParMol which integrates four mining algorithms: MoSS (aka MoFa) and Gaston, which I mentioned in November last year, and FFSM and gSpan, which I did not know about yet. ParMol provides a common interface to the four different algorithms and is, like the four mining modules, licensed GPL. An interesting aspect is that Gaston was originally written in C++.

Rajarshi Guha has set a nightly build service for the Chemistry Development Kit (CDK). The output is pretty, but information rich: it includes results for the JUnit test, DocCheck, and PMD. The compiled jar and the corresponding JavaDoc can be downloaded, offering a cutting edge distribution for users.