This book introduces the reader to the wide variety of functionality available in the Chemistry Development Kit (CDK) library. It uses the Groovy programming language that closely resembles Java source code.
The book discusses parts of the data model, basic cheminformatics algorithms, chemical file formats, etc. It discusses bits of chemical graph theory, computer representation, etc. But the goal of this book is not to provide an introduction into cheminformatics. However, this book does require a basic chemical education. It assumes that you know what atoms and bonds are, and some basic computer knowledge. This book is about learning how to perform cheminformatics tasks using the CDK. To keep the required knowledge to a minimum, the examples will be pretty verbose. The source code for these examples is available upon request with the author to readers of the book.
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By Dr. Lochana Menikarachchi
Jan 26, 2012
I came across Egon’s book on Chemistry Development Kit (CDK) when I was looking for a tutorial or a book to getting started with CDK. I was a computational biochemist by training, but never being exposed to Cheminformatics. I had very little time to get up to speed with CDK for a Java based software project. What you will get from Egon’s book is a down to earth introduction to the general functionality of the CDK. While it does not cover every aspect of CDK in depth, it gives you enough to get started. My review here is based on the 3rd edition. The new edition is supposed to have even more topics. The book has a large number of self-contained code snippets you can try out while reading. The code snippets are in groovy, a language close enough to pure Java. If you are a programmer looking for a Java book like me, this book should still give you enough details to write what you need in Java. Here is a link to the description of the software product, I was able to develop in less than... More > two months with the CDK book in hand http://metabolomics.pharm.uconn.edu< Less
