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Last year, I commented on National Mole Day, celebrated on Oct. 23rd here in the United States (written 10/23).

It’s a great day for chemistry — it celebrates Avogadro’s number, which defines a mole of particles: 6.02 x 10²³. It’s so popular, that I had two chemistry dinners happening tonight here in Pittsburgh. One honors Richard McCullough at Carnegie Mellon, who has done some great research in conducting polymers. The other honors my colleague Sandy Asher here at the University of Pittsburgh, who has done some great research on colloid arrays (i.e., artificial opals) and spectroscopy.

As for myself, this seems like a good day to talk about a pet project, Avogadro.

Avogadro began as just a design idea. I do a fair amount of computational chemistry and need to draw out the molecules I wish to understand. On the surface, this sounds like it should be easy. We have great graphics programs and scientific visualization tools — but somehow, the programs I used were either very difficult to use, expensive, or not available on Mac or Linux. Or some combination of all of them.

So eventually, a few of us started writing some code. The core idea was to borrow from programs which do editing of other things, like Photoshop. These programs are easily extended through “plugins.” If you need a new feature, you just need a small little bit of code, not a release of the whole package.

The bonus with this approach is that you start with a small core and slowly build in the features you need through plugins. Perfect, since the developers of Avogadro were all doing this in our free time (e.g., at midnight before going to sleep).

We’ve now unleashed our second development/beta test release. Honestly, it’s getting quite good for something done by a few volunteers in our free time, and there’s more to come in the future.

Avogadro is available for Mac, Linux, and Windows and is completely open source. We hope you’ll come join us. Rather than writing your own chemistry visualization or editing tool, why don’t you join us — you’ll probably only need to write a plugin or two. Many features can be added with an hour or two of work!