Saturday, June 11, 2011

Groovy Cheminformatics 2nd edition

Update: the fourth edition is out.

OK, I wrapped up the content, mostly finalized last week, after making a few small changes, created a new cover (rather than using a Lulu template), and uploaded things to Lulu:

New content includes:
  • Section 2.3.3: Molecular Formula
  • Section 2.6: IRings
  • Section 7.3: Graph matrices
  • Chapter 10: Molecular properties (mass, TPSA, XLogP)
  • Chapter 11: InChI
  • Section 15.2: CDK 1.0 to 1.2
  • Appendix A: Atom Type Lists
  • Appendix B: CDK Authors

The full Table of Contents is available as 'preview' on this Lulu page.

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