A review has recently been published in Drug Discovery Today, for which I have the honour of being one of the co-authors. The primary instigators are Antony Williams and Sean Ekins. The review is a 12 page tour through some of the highlights of mobile chemistry software. The subject is evolving very rapidly, though – in the months since the manuscript was originally submitted, there have been a number of new developments, e.g. MolSync, ChemSpider Mobile, Reagents… it’s almost time for another review!
green solvents
Mobile chemistry app ecosystem to date
The current collection of apps for iOS (iPhone/iPod/iPad) which are based on, or make use of, core technology from the Mobile Molecular DataSheet:
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The Mobile Molecular DataSheet (MMDS) is the progenitor app, which provides features for drawing molecular structures and reactions, organising datasheets, sharing data, access to web services, and many more. See product page and AppStore. |
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MolSync provides chemically aware access to cloud-hosted file repositories, which currently means Dropbox. Files can be browsed, viewed, converted and made into graphics. The app works particularly well in combination with MMDS: the two apps integrate together as a synchronisation/versioning tool/collaboration utility. See product page and AppStore. |
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Reaction101 focuses on editing one reaction at a time. Its simplicity, combined with reaction balancing capabilities, make it particularly useful for chemistry students. The app also provides integration with the Mobile Reagents database, common reactions for use as templates, and cloud-based storage of data. See product page and AppStore. |
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Yield101 focuses on the quantities involved in a reaction, and automatically calculates related amounts, using molecular weight from structure to interconvert mass, moles, volume, density, concentration, and ultimately yield. This app is useful to students practicing quantity interconversions, as well as any chemist who wants to spend less time using a calculator. See product page and AppStore. |
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MolPrime is a free app which allows a structure to be drawn, then used in several ways: reviewed for basic properties, launched with other apps, searched with Mobile Reagents or ChemSpider, copied to the clipboard or sent by email. It also lets you play Conway’s Life, using the chemical structure to seed the first generation. See product page and AppStore. |
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Green Solvents is a free app which presents a list of solvents, categorised by functional group. Each of the solvents comes with information about its properties with regard to environmental hazards and disposal. They can easily be looked up in ChemSpider and Mobile Reagents, and there is also a slider-tile minigame, to help out with lab down-time. See product page and AppStore. |
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ChemSpider Mobile provides the most effective way to search ChemSpider for chemical structures from a mobile device. The app was commissioned by the Royal Society of Chemistry, and is free to use. See product page and AppStore. |
Furthermore, there are two products from Eidogen-Sertanty that make use of MMDSLib to provide structure drawing capabilities: Mobile Reagents and iProtein. And there are more apps in development, so expect this list to grow!
Trivia: Green Solvents splash page
In case anyone is wondering about the image is behind the splash screen for the Green Solvents app:
“Process Mass Intensity” calculation in Yield101 app
Continuing on the trend of adding green chemistry features to apps, which started with a previous train of thought, a useful reference value for reactions is the Process Mass Intensity. As it happens, the Yield101 app is very well positioned to be the recipient of this upgrade.
Web-accessible data for Green Solvents
This is the second blog post pertaining to the Green Solvents app, before it has been approved on the iTunes AppStore – except that this one is about the data. Actually it’s not really about the data at all – it’s about the method of delivering the data. Let me explain.
Looking at the Molecular Materials Informatics site, you might get the impression that the company only makes mobile apps, and that’s it. But in fact the company has quite an extensive stealth web strategy, which includes a project called MolSync, which has recently been harnessed to provide auxiliary cheminformatics support for MMDS. As well as back-end functionality, there is also a toolkit of user-facing cheminformatics widgets for various tasks.
Cheminformatics 2.0 