chem-bla-ics
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  • Jan 15, 2008

    Be in my Advisory Board #2: JChemPaint development

    No idea who the 22 persons are who were willing to join my advisory board, but they advised me to finish the JChemPaint work Niels worked on this summer:

    less than 1 minute read
  • Jan 6, 2008

    CDK Literature #4

    Fourth in the CDK Literature series. Really, a follow up on #3 which I wanted to get out, even though not really finished yet. But, after 3 comes 4, not 3b. Maybe 3.1, but that suggests at least 3.2-3.9 too, let alone full R (that was supposed to the space of all reals…) I’ll stick to positive non-zero integers. #1 and #2 are still available too.

    3 minute read
  • Jan 3, 2008

    CDK Literature #3

    Third in a series summarizing literature citing one of the two CDK articles. See also #1 and #2.

    2 minute read
  • Jan 2, 2008

    Open Lab 2007 results

    The results for the Open Lab 2007 are out . I participated in this endeavor as judge, and read 75 of the 486 blog items, focusing on the sections chemistry, blogging, publishing, politics of science, and a number of blog items with few reviews when I passed them.

    less than 1 minute read
  • Jan 2, 2008

    Collaborative work with Bioclipse

    Ola blogged about something he is working on for Bioclipse2. The next major series of Bioclipse releases will use the RCP-based resource architecture, which allows better integrating with other RCP plugins, such as the Subclipse plugin which allows one to browse Subversion repositories directly in Bioclipse. That is cool! Check out the screenshot he posted in his blog.

    1 minute read
  • Dec 21, 2007

    Christmas presents...

    Our Christmas tree has not been decorated yet, but the presents are there: the BMC Bioinformatics paper on userscripts in life sciences, Bioclipse 1.2.0, a long list of blogs to rate, and a very nice overview from Wendy Warr on workflow environments, discussing and comparing different offerings like Pipeline Pilot, Taverna, and KNIME.

    2 minute read
  • Dec 20, 2007

    The molecular QSAR descriptors in the CDK

    Pending the release of Bioclipse 1.2.0, Ola asked me to do some additional feature implementation for the QSAR feature, such as having the filenames as labels in the descriptor matrix. See also these earlier items:

    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.