Using Bioclipse to upload data to an OpenTox server

As part of a continuing mashup of Bioclipse and OpenTox, I sat down with Nina in Oxford to implement uploading molecules from within Bioclipse with JavaScript to OpenTox servers. This opens the route to calculate QSAR descriptors using the OpenTox API.

less than 1 minute read

Is there an Open Specification for structure normalization?

Over at the Blue Obelisk eXchange, I just posted this question:

less than 1 minute read

Oxford...

Yesterday, I arrived in Oxford, after a 3.5 hour bus transfer from London Stansted. Long, boring ride (though I might have seen a few red kites, but seeing that they were near extinct, I am wondering what other large bird of prey has strong split tail like a swallow). Showed once more that the UK infrastructure has hardly changed since the 19th century. Enjoying an undergraduate room at one of the colleges. Pretty basic, but makes me feel more like a human than a tourist. Yes!, undergraduate students are human too! One of the advantages is you get an excellent internet connection :)

2 minute read

CDK 1.2.6: the changes and the authors

Like all release in the 1.2 series after CDK 1.2.0, release 1.2.6 is a bug fix release. Anyone running a CDK 1.2 version is advised to upgrade. New in this release is the availability of a torrent for the cdk-1.2.6.jar (see BitTorrents for Science). Please find below the changes and the authors that contributed to this release.

5 minute read

An Ubuntu Blue Obelisk meta package

There was some talk recently about Blue Obelisk software available as Ubuntu / Debian packages. This morning I had trouble waking up, so hacked up a metapackage, so that you can now do:

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My worst cited paper: supervised self-organizing maps

Amazing! It actually is the paper (doi:10.1021/cg060872y) with the best graphics! Is it really then, that scientists do not care about looks?! Or is this just the curse of Closed Access publishing?

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Script logs as HTML+RDFa: mix free text reporting with CSV

Richard (Talis) wrote up a three-step tutorial on how to publish your data. I think I would be more than happy if scientists reached step 1. Related, Ola asked me a while ago if I was interested in using the computing facilities of UPPMAX, and I was. But until this weekend I did not have the time or energy to give it a spin. If you are puzzled how the heck I see those two items related, read on :)

3 minute read