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 • 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
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: - EoZ
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 (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.