Tuesday, December 25, 2012

Groovy Cheminformatics with the CDK: 7th edition

Already the 7th edition of my Groovy Cheminformatics with the Chemistry Development Kit book (and PDF eBook). It has been almost two years since the first release and has grown from an initial 72 pages to 212 pages today. There is still a lot I still want to write about, but only during the holidays I have time for it. New content includes:
  • Chapter 6. Reactions
  • Chapter 7. From IChemObject to IChemFile
  • Section 17.1.2. Stereoisomerism (in InChIs)
  • Rewrote Chapter 20. Documentation
  • Appendix D.1. The Readers and Writers (e.g. listing all IO options)
The latter looks like this section:

I also like to stress that all literature references in the book are freely available from CiteULike, and that page looks like:

The group's RSS feed gives a good idea on what I am writing about.