Summarizing Collections of Curves

I was browsing live notes from the recent IEEE conference on visualization and came across a paper about functional boxplots. The idea is an extension of the boxplot visualization (shown alongside), to a set of functions. Intuitively, one can think of a functional box plot as specific envelopes for a set of functions. The construction […]

Updated version of rcdk (3.2.3)

I’ve pushed updates to the rcdklibs and rcdk packages that support cheminformatics in R using the CDK. The new versions employ the latest CDK master, which as Egon pointed out  has significantly fewer bugs, and thanks to Jon, improved performance. New additions to the package include support for the LINGO and Signature fingerprinters (you’ll need the […]