One of the things I’m liking about Clojure is that it can be used as a quick prototyping language, a lot like Python. This is quite handy when playing with the CDK, as I can avoid a lot of the verbosity of Java code. As an example, I put together a very simplistic circular fingerprint […]
Testing CDK Fingerprints with Clojure
Sometime back I was bored and thought that learning Lisp would be a good past time (maybe I should get a life?). I started of with SBCL and then discovered Clojure, a Lisp dialect that compiles to the JVM. The nice thing about this is that it allows one to write Lisp but also interact […]
The Speedups Keep on Coming
A while back I wrote about some updates I had made to the CDK fingerprinting code to improve performance. Recently Egon and Jonathan Alvarsson (Uppsala) had made even more improvements. Some of them are simple fixes (making a String[] final, using Set rather than List) while others are more significant (efficient caching of paths). In […]
Do the CDK Fingerprints Work?
In a previous post, I dicussed virtual screening benchmarks and some new public datasets for this purpose. I recently improved the performance of the CDK hashed fingerprints and the next question that arose is whether the CDK fingerprints are any good. With these new datasets, I decided to quantitatively measure how the CDK fingerprints compare […]
Working With Fingerprints in R (can’t beat C!)
Since I do a lot of cheminformatics work in R, I’ve created various functions and packages that make life easier for me as do my modeling and analysis. Most of them are for private consumption. However, I’ve released a few of them to CRAN since they seem to be generally useful. One of them is […]