Check out the webinar now on YouTube. The talk consists of me doing a brief introduction to mobile chemistry apps, then going through a fictional, yet realistic, workflow example that involves searching for new tuberculosis drug candidates. The workflow includes a tour through several of the apps that I’ve created, or had a hand in creating. But enough spoilers, watch the video whenever you’re ready.
spresi mobile
SPRESImobile 2.0 now available: full reaction searching
The SPRESImobile app provides access to InfoChem‘s SPRESI database. It runs on Apple iOS devices (iPhones, iPods and iPads) and is free on the iTunes AppStore. The latest version extends the search capabilities to include searching by reaction: various types of exact, substructure and similarity searches can be performed. Furthermore, it is now possible for existing customers of SPRESI to provide their user credentials within the app, which unlocks the entirety of the database content, rather than the default curated ChemReact subset that is made available to all.
ACS Talk: Building a mobile app ecosystem for chemistry collaboration
The slides for my recent presentation at the American Chemical Society meeting in San Diego (Spring 2012):
The slides cover a whirlwind tour through some of the apps produced by Molecular Materials Informatics, showing how they can be used together in a realistic chemical information workflow.
Mobile sketching: convert group to formula
Version 1.3.9 of the Mobile Molecular DataSheet (MMDS) for iOS has just come out, and it brings a nice improvement to molecule sketching: there is now an action button for converting a selected terminal group into an inline abbreviation, which is automatically set to its molecular formula:
The action subsumes the selected atoms into an inline abbreviation, so the original chemical structure is preserved. Representing formulae within a molecular structure is a very common way to condense representations of a structure, and using this method ensures that the structural nuances are not lost, i.e. the abbreviation can be restored by re-expanding it, and the overall molecular formula for the structure is still calculated correctly. Continue reading
Cheminformatics 2.0 