Mobile Molecular DataSheet

iPhone, iPad and iPod

Android Phones & Tablets

BlackBerry Phones

Features

Structure drawing

Data management

Mobile collaboration

Chemical lookup

Document preparation

Group presentation

Green Lab Notebook

SAR Table

MolSync

MolPrime

Living Molecules

Open Drug Discovery Teams

Valence

Approved Drugs

Beer Lab Notebook

Reaction101

Yield101

Green Solvents

Lab Solvents

ChemSpider Mobile

SPRESImobile

TB Mobile

Toolkit

Collaboration

Mobile Reagents

iProtein


Mobile Molecular DataSheet


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.

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

For a high level overview, see Slideshare Presentation.


Android Phones & Tablets


Android is the newest platform to be added to the suite of chemistry apps. At the present time, a minimum viable product version of MolPrime has been ported to the Android platform, and is available on the Google Play storefront. More apps, and more sophisticated functionality, will follow.

BlackBerry Phones


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.

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.

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.

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.

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.

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.

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.

Green Lab Notebook


The Green Lab Notebook is a structure-centric tool for capturing chemical reactions. Multistep reactions are drawn out by individual components, which can be balanced and associated with corresponding properties. Green chemistry metrics are calculated automatically.

Features:

  • Draw reactions with precise detail: component roles, structures and stoichiometry all captured reliably.
  • Multistep reactions represented in an informatically rich way, preserving stoichiometry.
  • Built in access to green solvents.
  • Automatic, always-on calculation of green chemistry metrics such as atom economy, process mass intensity and E-factor.
  • Strong import, export, sharing and graphics creation capabilities.
  • Advanced sketcher for publication quality drawings, and capable of handling hard-to-represent organometallic and inorganic reagents.
  • For an introductory article, see: Green Lab Notebook.

The Green Lab Notebook 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

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

MolPrime


MolPrime and MolPrime+ are simplified apps that concentrate on allowing molecular structures to be drawn and utilised on a mobile device (iPhone, iPod, iPad and Android devices). 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, or search ChEBI and PubChem directly within the app (MolPrime+ only).
  • 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).
For a high level overview, see Slideshare Presentation.

MolPrime and MolPrime+ are

Living Molecules


The Living Molecules app is the chemical structure equivalent of QR codes: create molecular recognition glyphs to represent chemical data stored on the cloud, and embed them in posters or documents. Use the app to capture the content using the device camera.

Features:

  • Use the camera to capture molecular glyphs from posters or documents.
  • View, import and use the chemical structures, reactions and data.
  • Create molecular glyphs from your own chemical data, for creating posters or manuscripts.

For detailed description, see: Living Molecules.

Living Molecules is

Open Drug Discovery Teams


The Open Drug Discovery Teams (ODDT) project is a crowd-sourced content aggregator for chemical topics.

Features:

  • Magazine-like interface for browsing topics, which include rare and neglected diseases, and precompetitive initiatives like green chemistry.
  • Back-end server which harvests links from Twitter, based on topic hashtags.
  • App integration with Twitter, allowing users to influence content by crowd-sourced ranking.
  • Chemically-aware recognition of content: browsing and integration with other apps.

For an introductory article, see: Open Drug Discovery Teams. For a high level overview, see Slideshare Presentation.

ODDT is

Valence


The Valence app is an educational tool for teaching Lewis octet bonding theory to students, at the late high school/ early undergraduate level.

Features:

  • Drag electrons into bonds or lone pairs to complete molecular structure.
  • Interactively view 3D models of results, to understand geometry.
  • 5 categories of instruction:
    1. Main group hydrides
    2. Multiple bonds
    3. Small molecules
    4. Polyatomic anions
    5. Octet exceptions
  • Incredibly simple interface: no practice needed.
  • Review questions and background material.
  • Use with curriculum or for independent learning.

For a more detailed description, see Valence App.

Valence is

Approved Drugs


The Approved Drugs app presents over a thousand drug structures and names from the list approved by the Food & Drug Administration (FDA).

Features:

  • The structure diagrams are shown on the main screen, and can be browsed, searched by name, filtered by structural features, or sorted by similarity to a reference structure.
  • Individual drugs can be viewed in 2D or 3D, along with tautomers, and links to other apps and reference material.
  • For an introductory article, see: Approved Drugs.

Approved Drugs is

Beer Lab Notebook


The Beer Lab Notebook is a simple app for recording a specific subclass of chemical experiments: fermentation of naturally occurring carbohydrates to prepare beer, mead or cider.

Recipes can be created from scratch or started from a template. Ingredients can be entered at any point during the planning or execution phase of the beverage synthesis.

Visual notes can be recorded using the camera, either directly from the app or by importing from the photo roll.

Brewing lab notebook entries can be passed around by email and imported: share brew recipes and results with friends, or post them on the internet for anyone else to use.

The Beer Lab Notebook is

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

Lab Solvents


Lab Solvents is a reference app that provides information on a number of common laboratory solvents. The list of solvents can be browsed, selected by category, filtered by health, safety and environmental properties, or sorted by similarity to a provided reference structure.

Each solvent can be examined for more information, such as physical properties, formula/weight, links to ChemSpider, and greenness ratings from the ACS Green Chemistry Institute and GSK Solvent Selection Guide.

Lab Solvents is an

ChemSpider Mobile


ChemSpider Mobile was built by Molecular Materials Informatics on behalf of the Royal Society of Chemistry, in order to provide iOS and Android users with mobile access to the popular ChemSpider online database. Both versions of the app provide text and structure searching capabilities. Results an be browsed by structure and name, and opened within the mobile browser for more details.

For a detailed description of the product, see: ChemSpider Mobile

SPRESImobile


SPRESImobile is a free app for searching the SPRESI ChemReact data collection. Molecules can be searched by name and structure. The results can be browsed, including their corresponding reactions, and literature references. The SPRESImobile app is the result of a collaboration between InfoChem GmbH, Eidogen-Sertanty and Molecular Materials Informatics.

SPRESImobile is

TB Mobile


The TB Mobile app provides information on ~800 compounds that have been evaluated for biological activity against the tuberculosis mycobacterium, which includes more than 90 specific targets. The app allows structures and targets to be browsed on the main screen, as well as searched by text, sorted by structure, and filtered by a variety of criteria. Details on individual targets and their biological activity can be examined.

The app is available for both iOS and Android devices. Version 2 of the app (iOS only) adds improved similarity techniques, interactive 2D clustering, personal collections and target prediction.

The app was developed as a collaboration between Collaborative Drug Discovery and Molecular Materials Informatics, designed by Sean Ekins, and funded by the National Institute of Allergy And Infectious Diseases.

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.

See Also


Gallery: BlackBerry, Gallery: iPhone OS, MolSync Remote Procedure Calls, Property Calculations via Open Notebook Science, Searching ChEBI (iPhone), Searching PubChem (BlackBerry)