+                       MolPrime      for iOS mobile devices (iPhone, iPod, iPad)http://molmatinf.com/products.html       ...
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+/id4972954...
Features•   Draw structures of molecules•   Collect molecules and names•   Use molecular structures to calculate propertie...
Structure drawing   •   Built-in chemical structure editor   •   Fast to use, extremely powerful   •   Draw perfect, prese...
Communication and collaboration                     •   Send structures by email                     •   Unpack structures...
Graphics preparation•   Prepare images (PNG) for    outgoing emails•   Create Microsoft Word (.docx)    files with embedded...
Calculate Properties    •   Simple properties calculated by the app:        -   molecular weight & formula        -   # he...
Tautomers•   Tautomer transformations calculated via webservice               •   Tap on a transform to switch tautomer   ...
Stereochemistry     •   Calculate Cahn-Ingold-Prelog         priorities     •   Display chiral centres:         -   R or S...
Conways 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 (2...
More Informationhttp://molmatinf.com/products.htmlhttp://cheminf20.org                                                    ...
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MolPrime+ Feature Overview

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MolPrime+ Feature Overview

  1. 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. 1
  2. 2. App Overview• Molecular structure drawing and properties• Available for iOS devices: iPhone, iPod, iPad
  3. 3. Availability• MolPrime+ is available from the Apple iTunes AppStore http://itunes.apple.com/app/molprime+/id497295446 http://molmatinf.com/products.html
  4. 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. 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. 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. 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. 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. 9. Tautomers• Tautomer transformations calculated via webservice • Tap on a transform to switch tautomer • Interactively walk through the tautomer graph
  10. 10. Stereochemistry • Calculate Cahn-Ingold-Prelog priorities • Display chiral centres: - R or S • Display stereoactive alkenes: - EoZ
  11. 11. Conways Life • Use a molecular structure to seed the classic cellular automata game of Life...
  12. 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. 13. More Informationhttp://molmatinf.com/products.htmlhttp://cheminf20.org @aclarkxyz info@molmatinf.com © 2012 Molecular Materials Informatics, Inc. 13

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