As of the time of writing, the number of iOS apps published by Molecular Materials Informatics is about to grow to three, with the addition of Yield101, which is in the final stages of testing prior to submitting to the app store. All of these products are built around the same technology core, which includes, most importantly, a chemical structure diagram editor that is optimised for smartphone/tablet-sized devices. They also share a common visual theme and user interface style elements.

The apps, in chronological order of release are…

Mobile Molecular DataSheet (MMDS)

MMDS is the original app, which contains a lot of features. It is also available for BlackBerry smartphones. It is a powerful chemical data management tool, and the feature set keeps growing, with regular releases, each of which adds new functionality. It can be used to edit individual structure diagrams and chemical reactions, and organise this content within datasheets, which associate chemical data with text and numeric content – in short, chemically aware spreadsheets. It supports custom structure templates, a webservices client, interoperability with other apps, communication by email and web attachments, graphics generation, and many other neat features, such as dynamically driving a plugged-in projector.

As is generally the case with software that aquires a lot of powerful features, MMDS has a learning curve. It’s not so bad, considering what it is capable of, and it does have a little bit of hand-holding for first time users… but many different potential use case scenarios, combined with the need to learn a new way to draw structures, may make it seem a bit daunting initially. It is of course well worth the effort!

Reaction101

Reaction101 is the first app produced as a full collaboration between Molecular Materials Informatics and Eidogen-Sertanty (previous collaborative efforts have been of the post factum variety). The front end user interface is very much reminiscient of MMDS, since it is built from the same components, but the app itself has been much reduced in scope: it just does reactions.

The app allows editing of just one reaction at a time, which greatly reduces the degrees of freedom. Structures can be provided by drawing them using the chemical structure diagram editor, or they can be searched for within the Mobile Reagents compound collection: access to this webservice is integrated into the app. Like MMDS, the reaction editor also has some useful features for balancing reactions, which includes the display of left-over atoms if the reaction is not balanced, as well as an “auto-balancer”.

As with MMDS, the app can send emails containing the chemical data, and it can also extract attachments from email and web sites, making the communication potentially bidirectional. While only one reaction can be edited at any given time, once a reaction has been fully specified, it can be submitted to a personal data collection, which is stored on a cloud-hosted server. These reactions can be recalled later. There is also a collection of public data which includes several hundred instances of common reactions, which can be downloaded and used as templates for drawing new reactions.

Reaction101 has the “101” suffix because its utility is somewhat aimed at the educational market: it is intended to be particularly useful to organic chemistry students, from late high school through the first couple of years of undergraduate classes. Not that its utility stops there, of course, but it is a useful tool for learning how to balance reactions.

Yield101

The third entry is about to be submitted to the iTunes AppStore, and if all goes well, it will be available for purchase quite soon. The Yield101 app is a follow-on from Reaction101, but it has a different purpose: it is used to calculate quantities for a reaction, which is a particularly handy tool to have at the bench.

As a former synthetic chemist myself, I can testify that the task of calculating how much of reactant B is needed given a certain amount of reactant A, and what yield is represented by the mass of final product, is a rather dull and tedious process. Furthermore, having also gone through undergraduate chemistry teaching laboratories, I can also confirm that having to use a calculator to interconvert units, mass/volume/density, volume/concentration/moles, etc., when the clock is ticking, flasks are boiling over and there’s a line-up forming in front of the only functioning instrumentation is… well… stressful!

Yield101 is about to come to the rescue: just draw the structures, make sure the stoichiometric equivalents are correct, then enter whatever information you have. It will use what you provide to calculate the rest, e.g. structure + mass will give you moles, because it can derive the molecular weight. Throw in density or concentration and you get the volume. Or do it the other way around. Specify how much product you obtained, and get the yield… and so on.

Also, it will periodically check to see if any of the structures are available in the Mobile Reagents compound collection, and if they are, it will activate a button that you can hit to go check them out. That way you can find a seller for your ingredients if you’re running low, or perhaps even more useful, find out if anyone is willing to sell you the product!

Reactions can be entered within the app, or they can be imported from various sources, including the same personal collection that is used by Reaction101. They can also be stored, emailed, converted to a PDF file, or printed – which provides the option of pasting directly into your lab book.