I've used several computational chemistry packages, including Spartan on a Macintosh, for years. Spartan has always had one of the easiest to use interfaces for entering chemical structures and setting up calculations. I was afraid an iPhone screen would be too small to work well for drawing complex molecules, but Wavefunction not only implemented their interface well on the iPhone, but it is in some ways easier to use! The standard iPhone move of pinching to shrink or expand a molecule, for instance, is much more intuitive than holding down the Command and Option keys as you mouse up or down. My standard extreme test for sketching a small molecule, dodecahedrane, is tricky, but doable.
The tool pallet is a little cramped on the iPhone screen (at least on my 3GS), but works well. It helps to already be familiar with what Spartan can do, so you know what capabilities to look for.
Keep in mind that the iSpartan App only has the ability to do Molecular Mechanics calculations (with the MMFF force field) itself, unless you also buy the iSpartan server to run on your Mac or PC. They do include the results of higher level calculations, however, for a large subset of their database of precalculated results, so you can visualize orbitals, surfaces, and spectra for many molecules you may be interested in without the server. They seem to have made a good compromise between the size of the database to include, and storage space on the iPhone: the App takes up 168 MB, which is sizable, but significantly smaller than the Audubon Guide to North American Trees, for instance.
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