This document summarizes MolPrime+, a mobile app for iOS devices that allows users to draw and analyze molecular structures. Key features include drawing molecules, calculating their properties, sharing content between apps and networks, and producing presentation-quality graphics. The app utilizes gestures for an intuitive interface and supports common file formats for communication and collaboration.

1. +
MolPrime
for iOS mobile devices (iPhone, iPod, iPad)
http://molmatinf.com/products.html
Dr. Alex M. Clark
June 2012
© 2012 Molecular Materials Informatics, Inc.
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2. App Overview
• Molecular structure drawing and properties
• Available for iOS devices: iPhone, iPod, iPad

3. Availability
• MolPrime+ is available from the Apple iTunes AppStore
http://itunes.apple.com/app/molprime+/id497295446
http://molmatinf.com/products.html

4. 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

5. 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

6. Communication and collaboration
• Send structures by email
• Unpack structures from incoming email,
or the web
• Parse various
industry standard
cheminformatics
formats
• Copy/paste structures on the clipboard
• Exchange data with other apps
• Share data on the web, or tweet it out

7. 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

8. 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

9. Tautomers
• Tautomer transformations calculated via webservice
• Tap on a transform to switch tautomer
• Interactively walk through the tautomer
graph

10. Stereochemistry
• Calculate Cahn-Ingold-Prelog
priorities
• Display chiral centres:
- R or S
• Display stereoactive alkenes:
- EoZ

11. Conway's Life
• Use a molecular structure to seed the
classic cellular automata game of Life...

12. 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.

13. More Information
http://molmatinf.com/products.html
http://cheminf20.org
@aclarkxyz
info@molmatinf.com
© 2012 Molecular Materials Informatics, Inc.
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