Sunday, September 30, 2007

InChI Rezzer in Second Life

Hiro Sheridan has just significantly upgraded the capabilities of his molecule rezzer in Second Life. It is available on the Chemistry Corner on Drexel Island. (SLURL)

Simply start it up and paste an InChI or InChIKey in the chat box and the rezzer will query web services provided by ChemSpider and Rajarshi Guha to look up the molecule, carry out a quick minimization then draw the structure in 3D. Here is a video that Hiro made to demonstrate:

This type of automation is moving us toward a world of ubiquitous realistic chemistry and smart chemical environments.

There was a time when I accepted spending an afternoon in the library looking up the synthesis and properties of a compound using dozens of books and lots of walking around. Today I fully expect to be able to do the same from anywhere in the world without leaving my computer.

Most chemists today have low expectations of chemical information in their environments. They see a 2D image of a molecule on paper or an online pdf and they just accept that. Peter Murray-Rust has been advocating for years that things don't have to be that way. Egon Willighagen, Rich Apodaca and Antony Williams are currently building tools that will change expectations, once chemists experience the difference.

What Hiro has done here is change the expectation of the organic chemistry experience in Second Life. When you come across a molecule in world, the bond angles and distances better be the same that I am teaching. Starting this term, my students will expect it - and I will expect it from them for their Second Life assignments.


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