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.
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 […]
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 […]
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 […]
I finally decided to get back into blogging – I’ve been doing it of and on (more off than on) and over time I’ve realized that updating static web pages are useful, but a blog lets me say things faster and (hopefully) get discussion going faster as well. Since I spend most of time doing […]