Saturday, August 13, 2016

The Groovy Cheminformatics scripts are now online

My Groovy Cheminformatics with the Chemistry Development Kit book sold more than 100 times via now. An older release can be downloaded as CC-BY from Figshare and was "bought" 39 times. That does not really make a living, but does allow me to financially support CiteULike, for example, where you can find all the references I use in the book.

The content of the book is not unique. The book exists for convenience, it explains things around the APIs, gives tips and tricks. In the first place for myself, to help me quickly answer questions on the cdk-user mailing list. This list is a powerful source of answers, and the archive covers 14 years of user support:

One of the design goals of the book was to have many editions allowing me to keep all scripts updated. In fact, all scripts in the book are run each time I make a new release of the book, and, therefore, which each release of the CDK that I make a book release for. That also explains why a new release of the book currently takes quite a bit of time, because there are so many API updates at the moment, as you can read about in the draft CDK 3 paper.

Now, I had for a long time also the plan to make the scripts freely available. However, I never got around to making the website to go with that. I have given up on the idea of a website and now use GitHub. So, you can now, finally, find the scripts for the two active book releases on GitHub. Of course, without the explanations and context. For that you need the book.

Happy CDK hacking!