The Mobile Molecular DataSheet, usually abbreviated as MMDS, is the flagship product from Molecular Materials Informatics. The iOS version, which runs on Apple touchscreen devices, including the iPhone, iPod and iPad, has been available since mid-2010, and has steadily grown in terms of features and maturity. The app has been updated dozens of times, with each new upgrade improving the capabilities and robustness of the app.
MMDS currently occupies a unique position in the mobile app ecosystem because it is the only chemistry app that is a first class citizen when it comes to content creation. The features for drawing molecules and reactions, and organising auxiliary data, make very few sacrifices in terms of power and flexibility. The app is supplemented with a large variety of techniques for sharing data and accessing web services, which makes it suitable for incorporation within a real world cheminformatics workflow, and in some cases, a viable replacement for desktop-based software.
This article provides a concise rundown of the capabilities of the app. Links should be consulted for more information on any given topic.
MMDS is a "universal app", which means that once purchased, it can be run on any iPhone, iPod or iPad devices that are associated with the iTunes account.
When running on the smaller form factor of an iPhone or iPod, MMDS always operates in portrait mode. On the iPad, both portrait and landscape modes are supported, and views are dynamically resized as the device is rotated.
Links: Gallery: MMDS on iPhone
MMDS has a 2D structure diagram editor that has been designed from the ground up to work with a touchscreen device with limited screen size. This is a considerable technical challenge, and requires a different approach than is typically taken by molecule drawing software. The MMDS sketcher is currently the only software that works adequately with a phone-sized touchscreen device, and the only sketcher that works well on a tablet.
The structure editor can be used to quickly sketch out molecules for disposable uses, e.g. for structure searching, but it is designed for creation of publication quality diagrams. Convenient finger-drawing tools, context menus, template fusion and more detailed geometry manipulation allow even very complex molecules to be drawn quickly, once the techniques have become familiar.
Reactions can be viewed and edited. A reaction in MMDS is defined by a collection of individual reactants, reagents and products, each of which is characterised by structure and name. Reactants and products also have associated stoichiometry, and the user interface provides assistance for ensuring that reactions are balanced.
The datasheet is the primary storage unit of MMDS. A datasheet groups molecules, structures, scalar data and higher order composite types together in a tabular row/column layout. DataSheets can be browsed, viewed, edited, shared, converted and rendered using a variety of user interface features and cheminformatics algorithms.
Data in the form of molecules, reactions or datasheets can be passed around easily using email attachments, or by exporting via iTunes file sharing. Incoming content can be extracted automatically from emails or from the mobile browser. Data can be copied onto or pasted from the clipboard, and also sent to other apps on the device via interprocess communication. Apps that are capable of passing data back and forth between MMDS include Reaction101, Yield101, MolPrime, Mobile Reagents, ChemSpider Mobile, iProtein and any other app that is configured for data interchange.
MMDS can communicate with web services using an XML-based open protocol. The app builds a data-entry dialog box based on the require parameters, which can include molecules and datasheets, and allows the content to be submitted to the webservice for processing. The results can be viewed, edited and manipulated just like a standard datasheet. Because the protocol is fully documented, it is possible to design custom web services. The default selection of services provides searching and property prediction capabilities.
MMDS stores chemical data using its own formats, which are open and fully documented. It can also interchange data using industry standards such as MDL MOL, SDfile, RDfile and RXNfile, which makes it capable of bidirectionally exchanging data with almost any cheminformatics software. Using remote procedure calls, MMDS can also import ChemDraw files, and export SMILES/CurlySMILES strings.
High quality bitmapped graphics (PNG files) are always included when emailing molecules or reactions, and can also be copied onto the clipboard, for use within other apps, such as the Apple iWork suite for iOS. Using remote procedure calls, it is also possible to generate SVG pictures (vector graphics) for individual molecules or reactions, or for datasheets, ZIP files containing a PNG or SVG file for each graphical component, or an HTML file with embedded SVG diagrams.
When the device is attached to a projector, MMDS adapts itself automatically, to mirror the display to fit the projector dimensions. The content is rendered on the projector with a different shape, without obstructive user interface decorations, and with less scrolling, which makes the setup ideal for presenting and updating chemical data during group meetings.
MMDS uses forward-looking chemical information formats, which extensible with a high degree of forward and backward compatibility, and allow a much greater range of chemistry to be expressed, compared with other common formats. In particular, support for self-consistent inline abbreviations and more flexible bond typing make the core software much more applicable to inorganic, organometallic and molecular materials fields than is the case for most cheminformatics software.
The features that make up MMDS are available in library form, which allows other apps to be constructed using much of its key functionality. This library is used by Molecular Materials Informatics as the basis for all of its other apps, including Reaction101, Yield101, MolPrime and Green Solvents, as well as apps built for third parties, such as ChemSpider Mobile, and is also in use by apps that are published by other companies, such as Mobile Reagents and iProtein.
Links: Third Party App Development
The Mobile Molecular DataSheet is a powerful and feature-packed app. It has many capabilities that make it useful in isolation, and content creation is made viable on a handheld device. When combined with network access, it provides extended functionality, and has numerous methods for sharing chemical data. It is the cornerstone of a cheminformatics app ecosystem, and elements of its core functionality appear in a number of more specialised apps.