Friday, May 15, 2015

Groovy Cheminformatics with the CDK - 11th edition

It's been a while since I blogged about a release of my "Groovy Cheminformatics with the CDK" book, but not too long ago I made another release, 1.5.10-0. This was also the first one with white paper, and updated for the latest CDK development release.

There are two versions (and always check the special deals, e.g. today you can use UNPLUG10 to get an additional 10% off the below prices):
  1. paperback, for $25
  2. eBook, for $15, a PDF version
Compared to the 8th edition, this version offers this new material:
  • Chapter 1: Cheminformatics
  • Section 13.3: Ring counts (though it is not updated for John's ring perception work, doi:10.1186/1758-2946-6-3)
  • Section 14.1: Element and Isotope information
  • Section 16.4: SMARTS matching
  • Chapter 20: four more Chemistry Toolkit Rosetta solutions
  • Section 24.1: CDK 1.4 to 1.6 (see also this series)
This version of the book has 204 Groovy scripts, all of which have been tested against CDK 1.5.10.