I really enjoy using targets for all of my data analysis projects, especially because it helps me structure all of the projects nicely in the same folder.For targets projects, I often produce several figures using ggplot2.However, there are no formal recommendations for saving ggplot2 objects (as opposed to static images) in a targets workflow.

Sophisticated computational analyses must be performed on metabolomics data in order to measure the abundances of the metabolites. However, this typically requires expert knowledge in computer programming and biostatistics, restricting the usefulness of metabolomics to specialised laboratories.

Classpath 0.91 is released with 1.45 million lines of code and with 98.96% coverage of Java 1.4.2, and 99.82% of java.swing. Or, as Dave calls it: 0.91 rocks! JChemPaint runs again (they fixed the XML parsing problem), and Jmol still runs , but slow. I also tested Taverna which now also starts up, but has an XML parsing error too: Exception occured whilst loading RDFS!

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.

After asking about it, Tom explained me how Taverna can pick up the apiconsumer.xml file from jars: just copy it into the root directory of the jar package. Easy as that. So, users now only need to copy the cdk-taverna.jar into the taverna-workbench-1.3/lib/ directory and have a nice chemoinformatics workbench environment. I’ll upload the jar to CDK’s project page right now.