chem-bla-ics
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  • Oct 21, 2010

    Oscar text mining in Taverna

    One of the goals of my project in Cambridge is to make Oscar available as Taverna plugin (source code, Hudson build). I have progressed somewhat, but still struggling with getting the update site working. The plugin actually installs into Taverna 2.2.0, but the activities do not show up. While this is work in progress, and the other project goal is refactoring, a current demo workflow looks like:

    1 minute read
  • Oct 16, 2010

    Royce Murray and Caveat Emptor

    Derek’s blog pointed me to an editorial by Royce Murray Science Blogs and Caveat Emptor (doi:10.1021/ac102628p). He is warning us, science scholars, for blogs. He is accusing bloggers for not being scholarly, not checking facts etc.

    1 minute read
  • Oct 15, 2010

    Working on Oscar for three months

    As Peter announced in his blog, and I tweeted earlier, I have started as postdoctoral research associate in Peter’s group at the University of Cambridge, to work the next three months on Oscar, a chemical text mining tool. My tasks will focus on programmatical plumbing instead of method development, and I am aiming at integration with CDK-Taverna (see doi:10.1186/1471-2105-11-159, and which is currently being ported to Taverna 2.2 by Andreas). Sam and Lezan having been working on the refactoring as well, and will help me out with the gory details of the current code.

    less than 1 minute read
  • Oct 14, 2010

    Are these organic molecules the same?

    Cambridge pubs are not just good for the (Danish) beer, but also for the pub quizzes. Peter asked if the below molecules are the same. I did not think so, but… what do you think? He also asked if they are chiral. We got until tomorrow 20:00 BST.

    less than 1 minute read
  • Oct 9, 2010

    Mapping BioStar users onto the world map

    Neil is my new bioinformatics hero! (Sorry Pierre :)

    less than 1 minute read
  • Oct 8, 2010

    CDK Book in progress

    Very much overdue, but still in progress, is my book on CDK programming. I am in love with the writing environment, a mix of make, Groovy and LaTeX, where the code snippets are written in Groovy and embedded into LaTeX (see CDK - The Documentation). The Groovy script is actually run by the build system, allowing me to embed the output too.

    less than 1 minute read
  • Oct 8, 2010

    The 100th CDK 2003 paper

    We got a winner! Crabtree just published the paper An Open-Source Java Platform for Automated Reaction Mapping (doi:10.1021/ci100061d), and is, according to Web of Science, the 100th paper to cite the CDK 2003 paper (doi:10.1021/ci025584y)!

    less than 1 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.