Bioclipse: the chemo-/bioinformatics workbench

Some weeks back there was the CDK5AW , the CDK 5th anniversiry workshop. A small group of international open source chemo-, bioinformatics software developers met, among which two from Sweden. It was then decided to generalize their work resulting in Bioclipse:

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Open Source Swing: JChemPaint runs!

Thanx to Mark’s encouragements, I tried to run Jmol and JChemPaint with jamvm.

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The goal: a live chemblaics CD

This evening I have been looking at with the KNOPPIX customization howto, and ran many of the interesting commands. I’ve setup a environment with Kalzium, OpenBabel, CDK, jython, PyMOL, and for development I included gcj and Eclipse. At some later point I will include kfile_chemical too, but I want to make a deb package first.

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Back from the 1st GCC

OK, just back from the first German Chemoinformatics Conference, which I enjoyed very much. A rather interesting program, and lots of interesting posters too. You can read the programme online, and will not spend too many words on that (at least not now). But what I will do is point out some interesting posters here.

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Going to the German Chemoinformatics Conference

This sunday starts the first German Chemoinformatics Conference in Goslar. It’s an interesting programme , with presentations on the InChI, PubChem, 25 years of chemoinformatics, the chemical semantic web, and much more.

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Scons and bksys for kfile_chemical

Not so long ago, it was decided that KDE 4.0 will use SCons as a configuration and building tool, instead of the autotools and make: the common ./configure && make && make install which has served the open source community very well for so long.

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When to stop including QSAR model variables...

Yesterday I reviewed an article which published a QSPR model which looked something like:

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