Sunday, March 20, 2011

Building molecules: What's in a name?


In the discussion of a previous blog post Geoff Hutchison and Marcus Hanwell made me aware of a really cool building feature in Avogadro: building by naming.  I demonstrate this feature on the screencast above. All the hours spend learning organic nomenclature is finally coming in useful!

Notice that, just like in MolGrabber, you get 2D coordinates, so it is important to energy minimize the structure.
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