Month: December 2011

2011 redux

2011 has been a busy year for Molecular Materials Informatics, with new products, new features and new developments coming on hard and fast. 2012 begins tomorrow, and promises to keep up the same breakneck pace. This post is an executive summary of some of the news that was released over the year. Leaving out of course some of the projects that have yet to be unveiled.

At the beginning of 2011, there were just two products, with the same name: the Mobile Molecular DataSheet, or MMDS for short. Due to the rapidly shifting fortunes of mobile device platform makers, the iOS version for iPhone, iPod and iPad took centre stage in 2011, leaving the BlackBerry version behind. The iOS version was mostly feature complete by the beginning of 2011, having already added webservices access and reaction editing. Throughout 2011 the product has steadily matured, with a regimen of software updates adding minor and not-so-minor features, enhancements, bug fixes and ergonomic improvements.

Continue reading →

New paper: Accurate Specification of Molecular Structures: The Case for Zero-Order Bonds and Explicit Hydrogen Counting

For anyone interested in representation of small molecules, I would emplore you take a look at my latest paper in the Journal of Chemical Information and Modeling:

This article addresses a long-standing shortcoming in the cheminformatics cottage industry: the inadequacy of common file formats to reliably represent structures of non-organic compounds.

Continue reading →