The OS X Molecular DataSheet (XMDS) desktop app is now ready for beta testing. And by beta testing, I mean the minimum viable product is done and ready to be used for actual cheminformatics tasks. You can sign up anytime: all it takes is an email (info@molmatinf.com), a Mac with Yosemite-or-later (v10.10), and a Dropbox account. And you get to keep using the app for as long as you want, even after the beta testing programme is wrapped up.

As mentioned in earlier posts (1, 2, 3, etc.) the XMDS desktop app is sort-of a hybrid between the open source SketchEl editor for datasheets & molecules, and the Mobile Molecular DataSheet (MMDS). The mobile product was designed to use all of the fancy innovations that were created to workaround the limitations of a miniscule touchscreen, while XMDS brings those back to a not-so-limited environment. Unlike the mobile product, XMDS also has the ability to provide a very conventional user experience, by implementing the standard workflows for spreadsheet editing and molecule drawing, with the more advanced features sitting just below the waterline, lurking in wait for anyone who fancies themself as a power user.

The general idea for onboarding goes something like: Used a Mac? Used Excel? Used ChemDraw? Then this shouldn’t be a problem.

This minimum viable product is essentially a molecule-aware spreadsheet, that is being carefully crafted to be as well integrated with the Mac desktop environment as possible. The initial investment in energy required to learn how to use it should be very close to zero, and it is my claim that this has been achieved without sacrificing any of the advanced features needed to do data entry very quickly, i.e. if you have to sit down and draw a lot of structures and type in a lot of corresponding numbers and identifiers, then this is the way to do it. And to the extent that this claim is unwarranted, I want to know why.

At the present time, the ultimate decision on how to distribute the desktop application has yet to be made. It is likely that it will be submitted to the Mac AppStore at some point, though unlike with iOS apps, this isn’t the only game in town, and there are real limitations that require workarounds that degrade the user experience (the infamous sandboxing, meaning that you have to do an extra song & dance just to open or save files in your own home directory).

The easiest way to distribute an app for the Mac desktop turns out to be quite straightforward indeed: setting up a shared Dropbox folder. Each time I create a new reference build, the file bundle XMDS-yyyymmdd.app gets added, and anyone who is running the plugin has it automatically downloaded (or if not, has to click on the file and download it via the web client). Running the latest beta is rather easy: double click on the file. Optionally copy it to your Applications folder and pin it to the launch bar.

The way these app builds are being created may not be strictly in accordance with what most people understand to be a beta test: the executable apps are completely unrestricted technologically, although legally it’s for use only by you (it is commercial software: just because you didn’t pay for it doesn’t mean you can give it to anyone you want). But what that means is that once the beta testing phase is over, you can keep running the software for as long as you like. And my company doesn’t care what you do with it – discover a drug, save the world, use it for prank science – that’s your business. It doesn’t expire or call home or nag you to get out your credit card. Of course, being disconnected from the update mechanism means that bitrot and feature envy will eventually set in (e.g. new versions of the OS breaking old software, running into showstopping bugs that got fixed in a later version, shiny new capabilities of the latest and greatest, etc.).

For more information, check out the product page at Molecular Materials Informatics. And yes, you do have to reveal your identity by writing an email, but that’s not so bad: there’s a friendly human on the other end.