• Jan 3, 2006

    Kubuntu, XRandR and TV-OUT

    One of the things I had not fully figured out up to today, was how to configure my Kubuntu system to easily view DVDs on our TV, using my NVIDIA’s TV-OUT. I’ve seen xorg.conf files that define a X11 server for the monitor and a second for the TV, and files that use TwinView. Now, I did not really like the way first option worked, so tried the second.

    1 minute read
  • Dec 28, 2005

    The good, the bad and the ugly molecules

    Derek Lowe is the author of the blog In the Pipeline which is really fun to read. Derek works in pharmaceutical industry and gives a great insight in how things work in that field of molecular sciences. Yesterday he blogged about What Makes an Ugly Molecule? , and touches the Rule-of-Five, the hydrochloric acid bath (aka stomach), and other reasons that make molecules ugly.

    less than 1 minute read
  • Dec 27, 2005

    Knoppix saves the day...

    After the three obligatory days of christmas holidays (fun, especially with two children, but very exhausting), it is time to get back to business again. I’m still at my father-in-laws place with only XP installed, so booted the Knoppix 4.0.2 DVD I burned last friday. Eclipse is not working, but being able to use Kmail to read my email again is just what you need as in internet-junkie. A computer is just not complete without a nice KDE session hanging around.

    less than 1 minute read
  • Dec 23, 2005

    Subset selection: mind the complexity

    In a recent JCIM article, Schuffenhauer compares a few subset selection methods, and notes that some of them reduce the average complexity of the molecules. They put this in relation to other research that states that lead compounds with high complexity have higher activities. Recommended reading material for the holidays.

    less than 1 minute read
  • Dec 18, 2005

    StatCVS on CDK

    One of the Classpath developers pointed me to their CVS statistics when I asked them how actively their project is currently developed, i.e. the number of active developers.

    less than 1 minute read
  • Dec 16, 2005

    CDK Debug classes and fixing the ModelBuilder3D bug

    For some weeks now I have been thinking about bug 1309731: “ModelBuilder3D overwrites Atom IDs”. The ModelBuilder3D is a complex piece of source code, reusing many other parts of the CDK, including atom type perception.

    3 minute read
  • Dec 13, 2005

    Math libraries for Java?

    I drop in on the #classpath channel of freenode.net IRC network, where the #cdk channel runs too. The #classpath channel is for the Classpath project which is developing the free Java libraries used by most open source virtual machines.

    1 minute read