As part of a larger project, I’ve been doing some profiling on various aspects of the CDK, focusing on core cheminformatics operations. I’m using the excellent YourKit profiler to do the tests. They tests are run on a Macbook Pro (2.16GHz) with 1GB RAM, using the latest trunk version of the CDK and JDK 1.5. […]
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.
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 […]