ChemSpider Mobile 2.0 is out!

AppIcon1024After a good long while in development, version 2 of the ChemSpider Mobile app is now available on the iTunes AppStore. As one would expect from an increment of the major version number, the new release is a major overhaul, starting with an entirely new aesthetic which splits the difference between the iOS 7 mojo and the contemporary branding of the Royal Society of Chemistry, which owns and operates the ChemSpider service.

The new look is evident in the opening screen, which demonstrates the cerulean overload colour theme, and relatively flat design with thin lines and minimal complexity, which iOS users have had a year to get comfortable with:

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The original ChemSpider Mobile project was kept fairly limited in scope, the idea being to get something useful out there in the app space, in order to make it possible for users to do structure queries from a mobile device, which was not a realistic option using the mobile browser version of the site. As is often the case with the most simple of software offerings, this particular app turned out to be quite popular, and so a refresh and feature enhancement was long overdue.

Structure editing is superficially similar in scope to the previous version, with the familiar choices of exact vs. tautomer vs. substructure vs. similarity searching:

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The structure editing interface has been improved by making it simple to toggle between casual and expert modes, by tapping the icon at the top middle of the screen. Casual mode is default, which offers a very basic set of tools, which are familiar to anyone who has ever used a structure drawing software package, and is effective enough for drawing simple search queries. The expert mode provides the same capabilities as the Mobile Molecular DataSheet (MMDS) app: it is very powerful and effective, and can be used to rapidly draw perfect, manuscript-quality structures of complicated molecules, but it is not for the faint of heart, and takes a bit of getting used to, because things work a bit differently when such functionality is to be made available on a palm-sized touchscreen device.

Underneath the basic options is a button called Advanced Search, the tapping on of which brings up some more filter options:

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These ought to be fairly self explanatory. At the moment there are just a few, but a few extensions of the ChemSpider API are currently in the works, and a followup version will expand the list considerably (stay tuned for the details).

The actual search interface shows a progress bar along the top, which provides some indication of what’s going down. Each of the results is shown as soon as it is fetched. The preview changes depending on whether it is selected: a selected item shows more information (a bunch of synonyms, as can be seen):

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The Export button provides a number of ways to get the molecule information out of the app, by launching it with another app, sending it by email, putting the data onto the clipboard, or creating a picture and adding it to the photo roll, so it can be used elsewhere (e.g. in presentations, or imported onto a computer). The Open button shows a preview of the corresponding ChemSpider web page, and allows it to be launched with the Safari mobile browser.

The Bookmark button is an innocuous looking feature that leads into some powerful new capabilities. In the results panel, it acts like a toggle, i.e. repeatedly tapping on it switches the highlight on & off:

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The favourites panel (select the star icon on the bottom right) shows a list of all of the compounds that have currently been bookmarked. This persists across multiple searches, so as you use the ChemSpider Mobile app, you can accumulate a collection of compounds that are important, and at any time, review them by changing to the favourites panel.

Note also that at the top of the favourites panel are some other letters: A, B, C and D. These are alternate collections, and bookmarked compounds can be moved over. For example, if you are collecting compounds for several different purposes, you can use these like folders, in order to separate them.

While these 5 collections are persistent, they are not intended to be long term storage locations: the purpose is to export them once they are complete, and this can be done by tapping on the logo at the top right, which offers several ways of exporting the collection out of the app, e.g. by sending the collection by email, or by launching the datasheet or MDL SDfile with another app.

All in all, the new ChemSpider Mobile app is just as simple and slightly more accessible than the earlier versions, but it has a much more polished style, and several important new capabilities that make the app more than just a mobile structure query editor adjunct to the web page – though that is still a good enough reason to download the free app. There are several more features on the immediate to-do list, and combined with recent improvements in capabilities, performance and reliability, means that every chemist who owns an iThing should check it out.

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