Download - MolPrime+ Feature Overview
1
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.
13
More Information
© 2012 Molecular Materials Informatics, Inc.
http://molmatinf.com/products.htmlhttp://cheminf20.org