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 […]
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New Versions of rcdk & rcdklibs
With the recent stable release of the CDK (1.3.12) and the inclusion of the new rendering classes, I was able to make a new release of the rcdk (3.1.1) and rcdklibs (1.3.11) packages that support cheminformatics in R. They’ve been pushed to CRAN and should be visible in a day or two. The new features […]
The CDK Volume Descriptor
Sometime back Egon implemented a simple group contribution based volume calculator and it made its way into the stable branch (1.4.x) today. As a result I put out a new version of the CDKDescUI which includes a descriptor that wraps the new volume calculator as well as the hybridization fingerprinter that Egon also implemented recently. […]
CDK & logP Values
Recently, Tony Williams enquired whether there had been any comparisons of the CDK with other tools for the calculation of polar surface area (PSA) and logP. Given that PSA calculations using the fragments defined by Ertl et al are pretty straightforward, it’s not surprising that the CDK implementation matches very well with the ACD Labs […]
The CDK is 10 Years Old
As Egon has pointed out, the CDK project started 10 years ago today tomorrow – congratulations to everybody involved in the project. But also, Egon deserves a huge vote of thanks for keeping the project going – not only in terms of code contributions but also the “grunt” work such as releases, bug fixes, documentation and […]