Macs in Chemistry

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Developing Apps for Mobile Science

The latest issue of Journal of Cheminformatics has a paper by Alex Clark describing the work that went into creating a chemistry application for mobile devices including iPad, iPhone and Blackberry.

Basic primitives for molecular diagram sketching
Alex M Clark
Journal of Cheminformatics 2010, 2:8doi:10.1186/1758-2946-2-8


Published:
5 October 2010
Abstract (provisional)
A collection of primitive operations for molecular diagram sketching has been developed. These primitives compose a concise set of operations which can be used to construct publication-quality 2D coordinates for molecular structures using a bare minimum of input bandwidth. The input requirements for each primitive consist of a small number of discrete choices, which means that these primitives can be used to form the basis of a user interface which does not require an accurate pointing device. This is particularly relevant to software designed for contemporary mobile platforms. The reduction of input bandwidth is accomplished by using algorithmic methods for anticipating probable geometries during the sketching process, and by intelligent use of template grafting. The algorithms and their uses are described in detail.

Well worth a read for anyone interested in developing applications for mobile platforms.. Alex is the creator of Mobile Molecular DataSheet vailable on the iTunes App Store. The website now includes a series of step by step demos showing the application in action.

For more apps visit the Mobile Science page of scientific applications for iPad/iPhone/iPod Touch.


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