A few months ago, the Mobile Molecular DataSheet (MMDS) accumulated a new feature: the ability to parse ChemDraw files. This feature is not just limited to pulling out structures of individual molecules – it can also extract reaction schemes, and reassemble them into the more highly structured form that MMDS uses, i.e. segregated into individual components, where each distinct part of the reaction is characterised as a reactant, reagent or product, and is described by name/structure/both, and stoichiometry.

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This blog has been a bit quiet recently, as might be expected for the sweltering summer months of the northern hemisphere, but rest assured that the secret laboratory of Molecular Materials Informatics has been running at full capacity, with a number of new projects on the way.

Working closely with the ChemSpider team (in particular, Antony Williams and Valery Tkachenko), we are proud to announce that ChemSpider now has a custom-built mobile app, which runs on all the iOS touchscreen devices (iPhone, iPod, iPad). ChemSpider Mobile has been submitted to the Apple iTunes AppStore, which means that it is not actually available yet, but with any luck it will pass through the review process within a week or so. With a lot of luck, it might even be ready in time for the ACS meeting in Denver (August 2011).

There is a precursory overview of the app on the SciMobileApps wiki site. The app is free, just like the ChemSpider website. The design of the app is very simple and easy to navigate. It allows the ChemSpider database to be searched by structure or by name. It’s not a power-user tool like MMDS, rather it’s designed to get users up and running as quickly as possible. Continue reading →