MolPrime+ Feature Overview

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Produce and feature overview for the MolPrime+ app for iOS.

Produce and feature overview for the MolPrime+ app for iOS.

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  • 1. + MolPrime for iOS mobile devices (iPhone, iPod, iPad) Dr. Alex M. Clark June 2012 © 2012 Molecular Materials Informatics, Inc. 1
  • 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
  • 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. Conways 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 @aclarkxyz © 2012 Molecular Materials Informatics, Inc. 13