Way back when, I threw together an app called Green Solvents, which got started anachronistically from a tweet by Sean Ekins (which I misinterpreted, but it got the conversation started, so all is well). Since mid-2011, the app hasn’t had much attention, but that has now changed: it has been rewritten and given a much more modern look. The overhauled version is live on the iTunes AppStore, and is free to anyone with an iThing. Continue reading
mobile devices
Mobile Bayesian modelling: importing
One more key piece is in place for Bayesian modelling with apps: MMDS 1.6.1 just got approved on the AppStore, and brings with it the ability to recognise files with the .bayesian extension (or MIME type chemical/x-bayesian), and import them into the collection of available models that can be used to calculate properties. At the present time the only official way to create such models is to use the bleeding edge build of the Chemical Development Kit and roll your own wrapper code, but we’re working on that!
Recent developments with Bayesian models and app data sharing
Several of the flagship apps from Molecular Materials Informatics have had major updates recently: the Mobile Molecular DataSheet, SAR Table, MolPrime+, Green Lab Notebook and Approved Drugs. Two separate groups of features have motivated these updates: (1) the inclusion of in-app calculation of nontrivial properties, lately supplemented by the inclusion of Bayesian models, and (2) leveraging the new iOS 8 API feature for importing & exporting data to any compatible service, which includes iCloud by default, but also Dropbox if it is installed. Continue reading
Online file sharing with iOS 8: upgrading the Green Lab Notebook app
Mobile apps for iOS have always been able to share files by a variety of different mechanisms, but many of these were limited in ways that were very detrimental to the user experience. The Green Lab Notebook app is now catching up to the new technology introduced with iOS 8: using the “document picker” interface to import and export files to document providers, which immediately makes it fully interoperable with iCloud, and file sharing services like Dropbox. Continue reading
PAINS filters now on mobile, with MolPrime+
One of the trends that you should expect to see more of from apps produced by Molecular Materials Informatics is a shift toward performing more advanced calculations internally on the mobile device, rather than calling out to a cloud service. One of the recent demonstrations was shown with the Approved Drugs app, which can now call up Bayesian models for various predictions. The next version of MolPrime+ that is awaiting review on the AppStore incorporates internal calculation of log P, and also brings the ability to identify PAINS filters for molecular structures.
NIH probe molecules in the Approved Drugs app
Since the relevant paper just became available (“The parallel worlds of public and commercial bioactive chemistry data”, Lipinski et al, Journal of Medicinal Chemistry), now is as good a time as any to mention that the NIH probe molecules discussed in the article have been incorporated into the latest version of the Approved Drugs app. Continue reading
Mobile sketcher overhaul in progress
The molecular drawing capabilities introduced with the Mobile Molecular DataSheet (MMDS) app are still unique in the mobile chemistry space insofar as the user interface allows for precise drawing of manuscript-quality diagrams (i.e. perfect bond lengths and angles), on an incredibly tiny screen (the original iPhone form factor), and also very quickly. This sounds like a violation of basic engineering principles (i.e. fast, cheap, good: pick two), but there is of course a down side: the interface is different from the conventional industry standard paradigm, and takes some getting used to. While the capabilities have been regularly improved over more than 4 years since it was first released, a significant overhaul of the “onboarding” experience is long overdue, starting with more targeted adaptation to multiple screen sizes. Continue reading
The Beer Lab Notebook
Today another of my apps just got through onto the store: the Beer Lab Notebook, which can be found on the iTunes AppStore. The name of this app is inspired by the title of my last new app (the Green Lab Notebook): its subject material is more or less serious, depending on your priorities. The app is designed to help record the process of creating a fermented beverage, as practiced by millions of homebrewers, myself included. Continue reading
Impressions of Apple’s Swift, after a bit of practice
Lately I’ve been getting my feet wet learning the latest new programming language from Apple that everyone is talking about: Swift. The short conclusion is that it’s pretty good, but unsurprisingly has quite a collection of glitches: some of them are fixable, some of them are annoying arbitrary choices that I’ll get used to, and others are probably more like design flaws that are unlikely to ever go away. I’m cautiously optimistic that the latter category is fairly short, though still too early to call it. And because Swift is such a new language – hot out of the oven, as it were – I was not inclined to rush in and start coding up anything that’s directly important to my company’s cheminformatics software stack, so instead decided to take a little detour and make a new app from scratch: something fun, that I’ve been meaning to do for ages, called the Beer Lab Notebook, written entirely in Swift, with no non-Apple dependencies. But more about that particular project in a later post. Continue reading
ChemSpider Mobile 2.0 is out!
After a good long while in development, version 2 of the ChemSpider Mobile app is now available on the iTunes AppStore. As one would expect from an increment of the major version number, the new release is a major overhaul, starting with an entirely new aesthetic which splits the difference between the iOS 7 mojo and the contemporary branding of the Royal Society of Chemistry, which owns and operates the ChemSpider service. Continue reading
Cheminformatics 2.0 