Saturday, December 29, 2012

Chemistry Toolkit Rosetta: common cheminformatics tasks

The Chemistry Toolkit Rosetta wiki was set up some time ago by Andrew Dalke to demonstrate how certain basic cheminformatics tasks are done in the various cheminformatics toolkits around. I think it is a great idea, but never found enough time to do much with it, unfortunately. But it is holiday now, which is a time to take your mind of your work, and then some random hacking with the CDK is what I like to do.

In a series of blog posts I will attempt to solve all 18 CTR tasks, and use this post to keep track of the coverage. The currently listed tasks are given in the below list, and link to the tasks description wiki page, where I will upload my solution. As I will use the solutions also as a chapter in my Groovy Cheminformatics with the Chemistry Development Kit book, I will use Groovy as the programming language. I will also create one blog post for each solution, giving details.

The CTR tasks:

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