The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java.
- Read and write chemical data formats
- Render chemical structures
- Algorithms for chemical graph theory
- QSAR descriptors
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.