rinchi – An R package to generate InChI’s and InChI Keys

While trying to update rcdk on CRAN it was pointed out to me that usage of the library resulted in modifications to the users home directory. Specifically, this occurred when generating InChI‘s. The CDK makes use of jni-inchi, which in turn depends on JNATI¬†which enables Java code to work with native libraries in a platform […]

New Version of rpubchem

Version 1.4.3 of rpubchem is out on CRAN. There’s some minor code cleanups and also a new function called get.aid.by.cid which allows you to get assay ID’s based on whether they contain a compound (either as an active, inactive, discrepant or just tested). This uses PUG to perform the query, so can be a bit […]

Updated Versions of R Packages

New versions of several of my R packages are now available on CRAN. rcdk 2.9.6 goes along with rcdklibs 1.2.3. The latter now uses the most recent cdk-1.2.x branch from Github. The former fixes a number of bugs relating to descriptor calculations, saving molecules in SD format and setting/getting properties on molecules. Unfortunately, because the […]

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 […]