The drawing capabilities of the Mobile Molecular DataSheet for iOS have been packaged into an independent library, which is now used by the Mobile Reagents app for sketching query structures.

Overview

Using Mobile Reagents

Details

Searching from MMDS

Summary

Overview


Mobile Reagents is a free iPhone app, available on the iTunes AppStore, that provides access to a large collection of commercially available reagents. These reagents can be located by searching by name, formula and substructure searches.

Searching for chemicals by structure most conveniently requires a 2D structure sketcher to be a part of the client software. At the present time, there is only one app in existence that is designed to be effective for drawing chemical structures using the palm-sized form factor of an iPhone: the Mobile Molecular DataSheet.

Molecular Materials Informatics, Inc. and Eidogen-Sertanty, the maker of Mobile Reagents, have collaborated on the design of an embedded library API which makes the structure editing capabilities of Mobile Molecular DataSheet available to third party apps, on iOS-based devices (iPhone, iPod and iPad). Version 2 of Mobile Reagents is the first result of this joint effort.

Using Mobile Reagents


After downloading Mobile Reagents from the iTunes AppStore, run the app:

In the snapshot above, the Structure feature is highlighted. Tap this part of the screen to initiate a structure search.

This will bring up the welcome screen for the Mobile Molecular DataSheet structure editor. Often the best way to draw a structure is to go straight to one of the template groups. In the following screen, the Small Rings group is highlighted:

Which will open the corresponding template menu, where you can select the best starting point for your query structure:

For more a detailed tutorial introducing sketching with MMDS, see Introduction to Drawing (iPhone). The embedded version of MMDS used by Mobile Reagents is almost identical to the standalone version.

By selecting the 6:5 fused ring template as a starting point, you can quickly build the structure of caffeine:

Then press the Search button on the top right hand corner of the screen, to locate a supplier:

Details


The Mobile Molecular DataSheet (MMDS) for iOS is a standalone app which is available on the iTunes AppStore. It provides molecular structure editing, datasheet organisation, access to chemically aware webservices, and data communication by integration with email attachments. The structure editor is based on a uniquely innovative approach to sketching which makes the production of publication-quality diagrams convenient and easy on a palm-sized iPhone, or a page-sized iPad.

A subset of the features of MMDS have been packaged into a distributable binary library, called MMDSLib. The full power of the MMDS structure editor has been encapsulated within a single Objective-C class which can be easily integrated into a third party iOS app.

More information about MMDSLib is available by request.

Searching from MMDS


As well as having an embedded version of the MMDS molecule sketcher, the full standalone version of MMDS is also linked to the Mobile Reagents app via interprocess communication. Any molecular structure in MMDS can be sent to Mobile Reagents to perform a search, using just a menu selection.

For a live demo, see Video Demo: Mobile Reagents Integration.

To search Mobile Reagents from the main menu of MMDS, press-and-hold on a molecular structure icon, such as caffeine:

If Mobile Reagents is installed, it will be activated, and the substructure search will be performed immediately:

If Mobile Reagents is not installed, MMDS will offer to point the browser to the AppStore so that it can be downloaded:

A search can also be initiated from within the Interoperability submenu within the MMDS drawing panel:

Activating the "MORE" (MObile REagents) command icon has the same effect as selecting the menu item from the main menu.

Summary


The structure drawing capabilities of MMDS have been integrated into a third party product, Mobile Reagents, which brings online structure searching of catalogs to the iPhone. Also, MMDS is able to invoke Mobile Reagents to perform a search with a selected structure.

See Also


Demonstration Videos, Reaction101, Yield101, iProtein App with Embedded MMDS