Today marks (roughly) the tenth birthday of a fantastically successful open science project called the Chemical Development Kit (CDK). At the time the skeleton of the project was set down on my office whiteboard, I was still the lead developer of Jmol, and Egon Willighagen and Christoph Steinbeck had contributed code to the Jmol project. Christoph’s pet code was a neat 2-d structure editor called JChemPaint, and Egon was working largely on the Chemical Markup Language (CML), although his code contributions were showing up nearly everywhere. Egon and Christoph were in the US for a “Chemistry and the Internet” conference and made a side trip by train to visit me so we could figure out how to unify these projects and to make a more general and reusable set of chemical objects.
The CDK waterfall whiteboard
The CDK design session was a fun weekend. In retrospect, they were some of the purest days of collaborative creativity I’ve ever experienced. We spent many hours and a lot of coffee hashing out some of the basic classes of CDK. The final picture of the whiteboard shows a classic waterfall diagram of what we were going to implement.
I’m the first to admit that my contributions to CDK were minimal. Egon & Chris ran with the design, expanded and improved it, implemented all the missing pieces, and released it to the world. It has become an important piece of scientific software, particularly in the bioinformatics community. Beyond Egon & Chris, Rajarshi Guha has been one of the prime developers of the software.
CDK is, by all objective standards a fantastic success story of open source scientific software. It has a large and vibrant user community, active developers, and a number of people (including myself) who browse the code just to see how it does something difficult. Egon has written a thoughtful piece on where CDK should go from here.
Happy Birthday CDK!
Thanx for reposting that whiteboard photo! Brings back good memories… and the train was indeed fun (you remember which train station we arrived on? Who would have guessed that South Bend had two stations ;), though I think Chris took a plane…
Egon, let me apologize again for leaving you stranded at the train station in a dodgy part of town. I was relatively new in South Bend and never guessed the Amtrak & South Shore lines would have two different stations!
Hi,
thanks much for the good job you did for the CDK project. however i noticed there are no tutorials or starting guides to show how to use the main features of the CDK library? are there any tutorials where i can get started with CDK. i’m interested learning CDK to use it in one project that i’m planning to build.
Regards