Since we’re coming up to a 1.2 release (see Egons post) I’ve put up a nightly build site for the 1.2.x branch here so that we can track improvemens in the JUnit tests and various other code and documentation quality issues.
Test Coverage Report for CDK Nightly
I just updated the CDK Nightly build script so that it summarizes the state of unit test coverage. Currently, trunk has a total of 3215 methods (in 378 classes) that are missing unit tests. See the JUnit test summary for a module-wise summary.
Why Academic Cheminformatics is Important
I’m in academia and I do cheminformatics. Recent collaborations, papers and funding issues in this field have made me think about the future of this research in this setting. This, and a thread discussing David Leahy’s talk on InkSpot Science at the Soton Open Science Workshop got me started on this post. There are currently […]
Combinatorial Libraries and Mixtures
Houghten, R. et al, “Strategies for the Use of Mixture-Based Synthetic Combinatorial Libraries: Scaffold Ranking, Direct Testing In Vivo, and Enhanced Deconvolution by Computational Methods”, J. Comb. Chem., 2008, 10, 3-19 Recently a collaborator pointed me to the above article by Houghten and co-workers where they describe the use of mixture-based combinatorial libraries for high-throughput […]
Ubiquity and chemical information
Ubiqiuity is a new command interface to Firefox that is quite similar to QuickSilver or Launchy. Essentially, it presents something akin to a natural language interface using a wide variety of “commands”. The magic is in these commands. As shown in the video on the Mozilla Labs homepage, it allows you select text on a […]