Wednesday, 16 December 2009

Cheminformatics Tutorial using Python and Silverlight II

Part I

I've updated the Interactive Cheminformatics Tutorial by adding sections on descriptors and molecular fingerprints, and removing the original Python tutorial (following Michael Foord's suggestion). In summary, the tutorial could now form the basis of a course on cheminformatics.

Currently the tutorial focuses on the possibilities of the Cinfony API but a possible improvement would be to include more didactic material, for example describing SMILES strings, their syntax and so forth.

One of the nice things about the Chemical Identifier Resolver is that it allows you to reference molecules by name which really brings a bit more life to the examples. Using this I've tried to think up interesting examples (e.g. "What's the Tanimoto similarity of aspirin to Dr. Scholl's Wart Remover?"). Additional suggestions are very welcome.

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