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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A R GUI: rkward

The great thing about open source is that… it’s open.

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Ubuntu Dapper will include chemistry features

I just read that the Kubuntu team wants to include Kat in the dapper release (scheduled for April 2006). Kat is (to be) the KDE equivalent of Google’s desktop search bar.

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R/CDK install fails on GCC 4.0 systems

Some time ago Rajarshi Guha introduced R bindings for the CDK (see his CDK News articles), and today I tried to install his rcdk package that makes it happen.

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Open Source data mining in chemoinformatics

On the 7th International Conference on Chemical Structures Jeroen Kazius has a poster on finding discriminative substructures, that is, molecular fragments which can be discriminate between two acitivity classes. The software is released as Gaston, is written in C++ and has the GPL license.

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