The Mobile Molecular DataSheet (MMDS) is an application that provides chemistry software tools for portable devices, such as smartphones and tablets. Each version of the application is customised to fit each of the support platforms, and is tailored to make best use of the capabilities and overcome the restrictions of the device. The app is available for all of the Apple iOS devices (iPhone, iPad and iPod) and BlackBerry smartphones running OS 5.0 or later (e.g. Bold, Storm, Torch).

iPhone, iPad and iPod

The iOS version of the Mobile Molecular DataSheet is designed from the ground up to work with the touchscreen interface, providing access to chemical data on the palm-sized screen of an iPhone or iPad, or the page-sized screen of an iPad tablet. The interface is intuitive and makes full use of the capabilities provided by Apple devices, but its apparent simplicity blends into a powerful and sophisticated feature set.

Gallery: iPhone OS

Introduction to Drawing (iPhone)

The iOS version of MMDS can be obtained from the iTunes App Store.

BlackBerry

The BlackBerry version of the Mobile Molecular DataSheet works with any BlackBerry smartphone which runs OS 5.0 or later, which includes keyboard-only devices (such as the Bold 9700), touchscreen-only devices (such as the Storm 9550) and dual-mode devices (such as the Torch 9800).

The user interface is optimised for use with BlackBerry smartphones which use the trackpad/keyboard for input, and for those which provide only a touchscreen interface. The new BlackBerry Torch 9800, which supports both methods of user input, allows the user to enjoy the benefits of both.

Gallery: BlackBerry

Collecting Data (BlackBerry)

The BlackBerry version of MMDS can be obtained from the BlackBerry App World or from MobiHand.

Features

Structure drawing

Chemical structure drawing is a key feature of MMDS, and is the fundamental component that allows the app to be used for content creation as well as consumption. The editor is finely tuned to each device environment, and has a sophisticated set of tools to make drawing chemical structures fast and efficient, within the constraints of the user interface capabilities. A chemical reaction editor is also available, which is based on the structure editor for individual reaction components.

Introduction to Drawing (iPhone)

Introduction to Reactions (iPhone)

Data management

Molecular structures and reactions are assembled into chemical datasheets, which are used to group structure diagrams with text and numeric information. These datasheets can be composed, edited and browsed, all on an ultraportable device. Prior to MMDS, this could only be done on a laptop-or-bigger device. Managing chemical data is now much more viable for mobile contexts such as commuting by train, plane or bus. All of this functionality is provided as a native app, and so does not require internet connectivity, which is important for air travel or underground journeys.

Collecting Data (BlackBerry)

Mobile collaboration

Data can be exchanged in a variety of ways, the most convenient being by use of email attachments. Colleagues can use MMDS to keep in touch by passing chemical data to each other whenever the device has access to the internet. Attachments use standard formats, and can interoperate with any other email client. Opening a chemical data attachment from any source allows it to be conveniently imported into MMDS, and viewed or edited right away. Chemical documents can also be opened from the web browser, and data also can be moved around using standard filesystem access.

Sharing Molecules and Data (iOS)

Sharing Molecules and Data (BlackBerry)

Chemical lookup

By using the built in webservice client to access online chemical databases, MMDS can be used for structure searching, which is a feature that is otherwise generally unavailable for mobile devices. The webservices use a simple documented protocol, and it is straightforward to design custom services, which means that MMDS can be used to submit structure chemical data to any service, and utilise the results.

Searching ChEBI (iPhone)

Searching PubChem (BlackBerry)

Document preparation

MMDS has a strong focus on aesthetics, and it is capable of producing high quality pictures of structures and reactions. It can be used to transport chemical data to other apps running on the device, using the clipboard. It is also possible to copy high resolution images, which can be used by presentation software, such as Pages or Keynote for iPad. This capability means that it is now possible to create a document or presentation with chemical diagrams using only a mobile device.

Copying Images to the Clipboard, Using with Keynote (iPad)

Group presentation

When an iOS device is connected by a VGA-out adapter to an external display such as a projector, MMDS will mirror the display to the second screen. The auxiliary display will fit to the device resolution, and display the same content, but keeps the output steady, for the benefit of the audience. Structures and data can be viewed and modified in front of a live audience, which is ideal for collaborations such as R&D group meetings, where ad hoc display of data is an integral part of a brainstorming session.

Output to a Projector (iPhone)

MolSync

MolSync provides access to cloud-based files, stored on a Dropbox account. The app provides the ability to browse files and view and manage chemical data, and makes these capabilities to other apps installed on the device.

Features:

Browsing and viewing of folders and files on a remotely hosted file repository.

Viewing chemical datafiles, and converting to other file formats.

Generation of graphics from chemical datafiles.

Importing and exporting data between other apps installed on the device.

Tight integration with the Mobile Molecular DataSheet, allowing it to be used to synchronise datasheets with a cloud-storage solution.

Sharing data with specific colleagues, or publicly. Integrated Twitter broadcasting.

For an introductory article, see: Introduction to MolSync (iOS).

MolSync is

SAR Table

SAR Table provides a convenient way to produce tables of structures and activity or property data, by providing scaffolds, substituents, and data.

Features:

Draw scaffold and substituents: the whole molecule is constructed automatically.

Numerous features for duplicating data content, to minimise the amount of re-drawing of structures.

Associated data can be entered: identifiers, text and property data (with units and modifiers).

Designed for creating new tables of structure-activity data for publication/collaboration, and for re-entering data from existing publications, with minimum effort.

Automatically assign scaffolds-to-molecules and derive implied substituents using a substructure matching service.

Content is stored in a datastructure which stores the scaffold/substituent breakdown, the whole molecule, and the data, all together, so it can be used for creating documents, and for applying cheminformatics techniques.

Data can be passed around by email, and used to generate or print PDF files.

Tables can be converted to graphics formats, including HTML with embedded SVG graphics, and Microsoft Word and Excel documents, with structures rendered using DrawingML vector graphics.

For an introductory article, see: Introduction to SAR Table (iOS).

SAR Table is

MolPrime

MolPrime and MolPrime⁺ are simplified apps that concentrate on allowing molecular structures to be drawn and utilised on a mobile device (iPhone, iPod or iPad). The apps use the same powerful sketcher as the Mobile Molecular DataSheet.

Features:

Draw new structures from scratch, using the powerful MMDS structure editor.

Use recently drawn structures as a starting point.

Review calculated properties, and check to see if the structure has any obvious mistakes, such as pentavalent carbons.

Access additional calculated properties, such as log P and molar refractivity, via remote procedure call (MolPrime+ only).

Use structures to search databases such as Mobile Reagents or ChemSpider.

Send structure data and images via email.

Copy structure images onto the clipboard for pasting into other apps.

Generate Microsoft Word documents (.docx) with structures rendered using embedded vector graphics (MolPrime+ only).

MolPrime and MolPrime⁺ are

Reaction101

Reaction101 is the first in a series of mini-apps with specific functionality oriented toward the educational market, which is the result of an ongoing collaboration with Eidogen-Sertanty. Reaction101 is built from the same components as is the Mobile Molecular DataSheet, and is available for iOS based devices (iPhone, iPod, iPad).

Features:

Edit reactions consisting of reactants, products and reagents, which are defined by structure, name and stoichiometry.

Draw presentation-quality structure diagrams using the powerful MMDS structure editor.

Balance reactions by cancelling out the leftover atoms, or use the automatic balancing tool.

Store personal reactions on a cloud-based server, provided by technology from Eidogen-Sertanty, for later recall.

Perform searches within the Mobile Reagents data collection, searching by structure (substructure/similarity), name or molecular formula.

Access a collection of common named reactions, which can be used as templates, or as an online reference.

Prepare graphical diagrams and use them with other apps via the clipboard, or export them.

Exchange reaction data and graphics by email attachments. Opening reaction attachments, or downloading reactions from the internet, will open the reaction for editing using Reaction101.

For an introductory article, see: Reaction101.

Reaction101 is

Yield101

Yield101 is a companion to Reaction101 that provides features that are useful for synthetic chemists at the lab bench. It is the second app developed in conjunction with with Eidogen-Sertanty. Yield101 is built from the same components as is the Mobile Molecular DataSheet, and is available for iOS based devices (iPhone, iPod, iPad).

Features:

Import new reaction yield-schemes from your Reaction101 personal collection, to use as a starting point.

Draw or modify reaction component structures using the powerful MMDS structure editor.

Enter known quantity information (mass, volume, moles) and conversion properties (density, concentration). Interdependent quantities will be calculated automatically, e.g. mass to moles via molecular weight, mass to volume via density, etc.

Automatically calculate minimum quantities for secondary reactants, and yields for products, via stoichiometry.

Store personal yield schemes on a cloud-based server, provided by technology from Eidogen-Sertanty, for later recall.

Reaction component structures are automatically checked against the Mobile Reagents collection, to provide information about the commercial availability of reactants and products.

Exchange yield data and graphics by email attachments. Opening reaction attachments, or downloading reactions from the internet, will open the reaction for editing using Yield101.

Prepare a PDF file with the yield scheme arranged in a print-ready layout, to view, email or print.

For an introductory article, see: Yield101.

Yield101 is

Green Solvents

Green Solvents is a reference-card app that provides relevant information on the safety and environmental properties of commonly used lab solvents. Structures, names and environmental hazard ratings are available, as well as quick links to online resources for more detailed information.

Green Solvents is

ChemSpider Mobile

ChemSpider Mobile was built by Molecular Materials Informatics on behalf of the Royal Society of Chemistry, in order to provide iOS users with mobile access to the popular ChemSpider online database.

ChemSpider Mobile is

Toolkit

The Mobile Molecular DataSheet products contain proprietary features which are unique within the mobile software ecosystem, such as the chemical structure diagram editor, which offers the same drawing functionality as sketchers designed for desktop computers, but with a reimagined interface that is effective for devices that fit in the palm of your hand.

This, and other functionality, is available as a package library for iOS: MMDSLib, which can be used as a component to build software for iPhone, iPad and iPod devices. More information about MMDSLib is available by request.

Collaboration

Molecular Materials Informatics has an ongoing collaboration effort with Eidogen-Sertanty. Both companies have shared their complementary technology and expertise, to design and improve products for mobile devices.

Mobile Reagents

Mobile Reagents is an app for the iPhone/iPod/iPad which can be used to lookup chemicals available from a variety of suppliers. Chemicals can be found by name, formula and structure searches. Structures are entered using the chemical structure diagram editor provided by MMDSLib. For more information, see: Mobile Reagents App with Embedded MMDS.

iProtein

iProtein is an iPad tool that can be used to find and view protein-ligand structures from the PDB collection. One way to search for structures is by searching for ligand structures. Search structures are entered using the chemical structure diagram editor provided by MMDSLib. For more information, see: iProtein App with Embedded MMDS.

Mobile Molecular DataSheet

iPhone, iPad and iPod

BlackBerry

Features

Structure drawing

Data management

Mobile collaboration

Chemical lookup

Document preparation

Group presentation