iSpartan

iSpartan is a versatile app for molecular modeling on the iPad, iPhone, and iPod Touch. The app allows any chemist fast and easy access to computational methods that have proven reliable for a large range of molecules. Molecules are created by two-dimensional sketching, analogous to drawing a structure on paper. The app converts the two-dimensional sketch into a three-dimensional structure. Low-energy conformations can then be calculated and their geometries be queried. A database of 5,000 molecules (a subset of the Spartan Spectra and Properties Database, SSPD) can furthermore be accessed to obtain NMR and IR spectra, molecular orbitals, electrostatic potential maps, and other atomic and molecular properties. The database can be searched for substructures. Conformational analysis: • Identify the most favorable conformer • Assess alternative energy conformers • Present the results in a…