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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. -
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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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.