Sunday, July 03, 2011

SMILES generation


I'm updating my Groovy Cheminformatics book, and hope to release the third edition in a week or so, based on the CDK 1.4.0. In fact, nothing has changed that makes the 2nd edition outdated; the new edition will add a few sections, that's all. It will include a new chapter on 2D rendering based on two earlier blog posts, a code example for aromaticity detection, and a section on how to read and write SMILES, as shown in the screenshot.

Posted via email from Egon's posterous