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Mobile Molecular DataSheet

Dr. Alex M. Clark

© 2012 Molecular Materials Informatics, Inc.

June 2012

http://molmatinf.com/products.html

for iOS mobile devices (iPhone, iPod, iPad)

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

• Copy/paste structures on the clipboard

• Exchange data with other apps

• Share data on the web, or tweet it out

• Unpack data from incoming email

• Parse many different cheminformatics formats including ChemDraw

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.

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More Information

@aclarkxyzinfo@molmatinf.com

© 2012 Molecular Materials Informatics, Inc.

http://molmatinf.com/products.htmlhttp://cheminf20.org