MMDS with a news cycle feed (and how to turn it off)

newscycle00The latest version of the Mobile Molecular DataSheet (for iOS: see AppStore) has a news ticker feature, which shows a rotating series of facts and links that are displayed along the bottom of the screen. The items include mentions of other related apps, as well as news from Molecular Materials Informatics, and articles from this blog. The functionality is the same as what originally appeared in the free MolPrime app. Continue reading

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Structure queries: a bit of attention to editing

query02Using chemical substructures with query annotations is a cheminformatics trick that goes back a long way: by annotating the query structure with additional logical constraints, the utility of this functionality can be juiced up, by matching a variety of certain kinds of fragments, rather than literal pieces. The amount of work involved to implement such a system is quite evenly divided between providing the low-level algorithm for doing the matching, and providing a high-level editor for people to design the queries. One of the “TO-DO” features in the XMDS beta version has taken some steps toward fulfilling the latter. Continue reading