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MolPrime

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• Molecular structure drawing and properties

• Available for iOS devices: iPhone, iPod, iPad

Availability

• MolPrime+ is available from the Apple iTunes AppStore

http://itunes.apple.com/app/molprime+/id497295446

http://molmatinf.com/products.html

Features

• Draw structures of molecules

• Collect molecules and names

• Use molecular structures to calculate properties

• Share content via network and other apps

• Produce presentation graphics for molecules

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

Communication and collaboration

• Send structures by email

• Unpack structures from incoming email, or the web

• Copy/paste structures on the clipboard

• Exchange data with other apps

• Share data on the web, or tweet it out

• Parse various industry standard cheminformatics formats

Graphics preparation

• Prepare images (PNG) for outgoing emails

• Create Microsoft Word (.docx) files with embedded vector graphics

• Include graphics in documents: printing or creating PDF files retains perfect quality

Calculate Properties

• Simple properties calculated by the app:

- molecular weight & formula

- # heavy atoms, acceptors, donors

- # rotatable bonds

• More properties calculated by webservice:

- log P

- molar refractivity

- topological polar surface area

Tautomers

• Tautomer transformations calculated via webservice

• Tap on a transform to switch tautomer

• Interactively walk through the tautomer graph

Stereochemistry

• Calculate Cahn-Ingold-Prelog priorities

• Display chiral centres:

- R or S

• Display stereoactive alkenes:

- E o Z

Conway's Life

• Use a molecular structure to seed the classic cellular automata game of Life...

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