Mobile Molecular DataSheet Product Overview

App Overview• Chemical information tool for Apple iOS-based devices• View and edit molecular structures, reactions and data

Availability• The Mobile Molecular DataSheet is available from the Apple iTunes AppStore http://itunes.apple.com/app/mobile-molecular-datasheet/id383661863 http://molmatinf.com/products.html

Features• Content consumption and creation• Chemical structure diagram drawing• Reaction drawing and balancing• DataSheet management• Communication and collaboration• Webservices and catalog searching• Graphical ﬁgure preparation

Structure drawing • Built-in chemical structure editor • Fast to use, extremely powerful • Draw perfect, presentation-quality diagrams • Optimised for touchscreens: maximum use of gestures • Advanced templates and sophisticated placement prediction • Works equally well for both phone and tablet form factors

Reaction drawing • Draw reactions by component: - reactants - reagents - products• Specify stoichiometry, and use tools to balance reactions• Full support for inline abbreviations

DataSheet management• DataSheet management: organise structures and reactions with auxiliary data: name, text, numeric, etc.• Edit structure template groups for customised sketching

Communication and collaboration • Send structures, reactions and datasheets by email • Unpack data from incoming email • Parse many different cheminformatics formats including ChemDraw• Copy/paste structures on the clipboard• Exchange data with other apps• Share data on the web, or tweet it out

Webservices and searching• Execute custom webservices using an open protocol• 4 examples provided: search PubChem, ChEBI, eMolecules, and calculate melting point

Graphics preparation• Copy image to clipboard and paste into other apps, e.g. Keynote• Export molecules, reactions and datasheets using other formats• Create graphics: - Bitmaps (PNG) - Scalable Vector Graphics (SVG) - Encapsulated PostScript (EPS) - Microsoft Word & Excel (DocX)

In the literature• A.M. Clark, "Basic primitives for molecular diagram sketching", Journal of Cheminformatics, 2:8 (2010)• A.J. Williams, S. Ekins, A.M. Clark, J. Jack, R. Apodaca, "Mobile apps for chemistry in the world of drug discovery", Drug Discovery Today, 16, 928-939 (2011)• A.M. Clark, "Accurate Speciﬁcation of Molecular Structures", Journal of Chemical Information and Modeling, 52, 3149-3157 (2011)• A.M. Clark, A.J. Williams, S. Ekins, "Redeﬁning Cheminformatics with Intuitive Collaborative Mobile Apps", Molecular Informatics, manuscript in press.

Mobile Molecular DataSheet Product Overview

by Alex Clark on Jun 25, 2012

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