Version 3.5.2 of the fingerprint package has been pushed to CRAN. This update includes a contribution from Abhik Seal that significantly speeds up similarity matrix calculations using the Tanimoto metric. His patch led to a 10-fold improvement in running time. However his code involved the use of nested for loops in R. This is a well […]
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 […]
CDL – A Cheminformatics Toolkit
The Chemical Descriptors Library (CDL) has been around for a while, but hasn’t seemed to get much publicity. A paper describing the design and performance of the library just came out today. While the name suggests a library of descriptors, it’s actually a general C++ library for cheminformatics. The library appears to use the molecular […]