chem-bla-ics
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  • Aug 1, 2010

    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
  • Jul 28, 2010

    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
  • Jul 24, 2010

    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:

    less than 1 minute read
  • Jul 20, 2010

    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?

    less than 1 minute read
  • Jul 19, 2010

    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
  • Jul 18, 2010

    Amazon, the Kindle edition is more expensive than the paperback??

    I am writing some more educational material on cheminformatics, and wanted to link to some of the handbooks already around. I need the book details in BibTex format, so CiteULike is my primary tool to create such content. One of those books is the book An Introduction to Chemoinformatics by Leach and Gillet. I looked up the ISBN number on Amazon, and then I noted something weird:

    less than 1 minute read
  • Jul 17, 2010

    Setting up a local Semantic MediaWiki with RDFIO and SPARQL support

    My now former student Samuel is doing a really cool Google Summer of Code project on import and export of RDF from a Semantic MediaWiki server. His screencast of today shows very nicely where things are going!

    2 minute read
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  • Egon Willighagen
  • 0000-0001-7542-0286

Chemblaics (pronounced chem-bla-ics) is the science that uses open science and computers to solve problems in chemistry, biochemistry and related fields.