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. less than 1 minute read

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. less than 1 minute read

When to stop including QSAR model variables...

Yesterday I reviewed an article which published a QSPR model which looked something like: 1 minute read

A R GUI: rkward

The great thing about open source is that… it’s open. 1 minute read

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. less than 1 minute read

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. less than 1 minute read

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. less than 1 minute read