RealTimeChem and molecules: share ’em if you got ’em

oddtmolThe Open Drug Discovery Teams app (ODDT for short, or “Oddity” if you prefer) now includes the #RealTimeChem hash tag as its own separate topic. Recently written up C&E News, the chemistry-centric tweetup is going to convene RealTimeChem week, starting 22 April 2013. Continue reading

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MolPrime (iOS) due for an overhaul

molprime_changelogoThe MolPrime app is one of the first free apps from Molecular Materials Informatics. It was designed as a minimalist showcase for the powerful touch-based sketching technology of its older sibling, the Mobile Molecular DataSheet. It was put together in short order and, by the standards of the rest of the app suite, is a bit of an ugly duckling. Given that it has become quite popular, second only to ChemSpider Mobile in download count, it’s time revisit the aesthetic. Continue reading

Publication-quality molecular rendering: behind the scenes

molrenderMy most recent publication is now available as early access, and is entitled Rendering Molecular Sketches for Publication Quality Output (Molecular Informatics, 2013). As the title suggests, the paper describes the process of turning a data representation of a molecular structure into a graphical figure that is suitable for the most aesthetically demanding circumstances (e.g. manuscripts, posters, etc.). If one were to start with a connection-table representation of a molecule, with well selected coordinates (e.g. a typical MDL Molfile, among others), the process of creating a perfect diagram seems pretty simple compared to everything that goes on up to that point, but actually it’s not. There is a great deal of information that has to be inferred before a great picture can be produced. The paper goes into a lot of detail, and describes all of the important algorithms necessary to bridge the gap. Continue reading