Over the past few days I’ve been developing some predictive models in R, for the solubility data being generated as part of the ONS Solubility Challenge. As I develop the models I put up a brief summary of the results on the wiki. In the end however, we’d like to use these models to predict [...]
Posts Tagged ‘R’
Deploying Predictive Models
Posted in cheminformatics, tagged cdk, python, qsar, R, REST, rpy2, solubility, web service on January 14, 2009 | 1 Comment »
Working With Fingerprints in R (can’t beat C!)
Posted in cheminformatics, software, tagged benchmark, c++, CRAN, fingerprint, R, similarity on October 11, 2008 | Leave a Comment »
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 the [...]
