mobile devices

Mobile sketcher gets some lovin’

The next version of the Mobile Molecular DataSheet (MMDS) for iOS will come with a few new features for sketching out molecular structures, followed by each of the other apps that are based on the same core technology, as and when they are updated. While the sketcher codebase has been quite stable for awhile, on account of already being powerful enough to draw some very tricky structures perfectly & quickly, the to-do list has been collecting up ideas for improvements. Continue reading →

Cheminformatics workflows using the mobile + cloud platform: NETTAB 2013

cover_nettab2013Yesterday I returned from a truly delightful trip to Europe, the primary purpose of which was to deliver a presentation to the 2013 NETTAB meeting. The slides are now available on slideshare:

http://www.slideshare.net/aclarkxyz/alex-clark-nettab-2013

For the benefit of the audience at the conference, I wanted to make sure that everyone present could easily access the apps that I was talking about, and so rather than handing out promotional codes on scraps of paper, I decided to simply drop the price of the non-free apps that I described in the presentation to zero for a few days. I didn’t tell anyone else about this, and figured that a few dozen people would accidently get a freebie or two. That’s not quite the way it worked out: in actuality more like a few tens of thousands of people got in while the going was good. Next time I pull a stunt like that, I might just shorten the window of opportunity a little bit, but if anyone out there is reading this, and you made the best of it, please consider popping by the iTunes AppStore and putting in a favourable review and/or rating!

Besides having the opportunity to meet a lot of bioinformaticians and semantic web experts (two adjacent fields that I have not been paying as much attention to as I should have), it certainly didn’t hurt that the conference was held at the Lido of Venice. This being my first time ever to visit any place along the mediterranean, I have to say the location is quite amazing. For a rustic colonial who doesn’t normally bother taking photographs, well lets just say I snapped several hundred of them in the Lido and main city of Venice. It’s one of those places that isn’t overhyped: it really is a must-see.

Nonetheless, there’s now a lot of work to catch up on. My list of cool ideas to try to prioritise was already pretty long, but many brainstorming sessions later, it’s grown a whole lot. So much to do, before or after the next trip, to the 9th German Conference on Cheminformatics.

Living Molecules: what’s in a name

butterflyThe Living Molecules app has been out for awhile now, and in a few days I’m going to embark on a road trip Rhode Island to participate in a Gordon Conference about visualisation in scientific education. I’ll be bringing with me a poster that describes the virtues of using the Living Molecules app to create molecular glyphs to embed in posters. These glyphs function like QR codes, except that instead of embedding generic data (usually a URL), they encode a way for the reader to lookup chemical data, which can be downloaded and displayed. There’s a reason for the name of the app, other than having a bit of a ring to it. Continue reading →

Welcome to the club, ChemDraw Mobile

Yesterday’s buzz in the chemistry software scene revolved around the release of ChemDraw Mobile for iPad (but not iPhone). This is exciting news, even if only for the name: the flagship chemical drawing software from CambridgeSoft has been the go-to brand for creating diagrams for manuscripts for something like a quarter century (give or take). It’s hard to argue that working with chemical structures on mobile devices is an irrelevant hobby when the biggest player in the industry has made the effort to join in, and is giving it top billing with its promotional efforts. Continue reading →

Fun with glyph recognition

livingmol_analysisAs mentioned in a recent post, the molecular glyph recognition algorithm used by the Living Molecules app is going to have a few more iterations before it’s in peak condition. The current public version (1.0.1) does not behave too well in low lighting conditions, which is not so bad for using with an iPhone, because it comes with its own flashlight, but that’s not the case for iPads. The last couple of days has been spent pulling everything apart and putting it all back together again, because it turns out that distinguishing between white and black is slightly more complicated than one might think. Continue reading →

Making posters with Living Molecules

thumb_poster_ApprovedDrugsSince the Living Molecules app is now live on the iTunes AppStore, it’s time to say a little more about what its intended purpose is. While the potential uses of a “molecular QR code” system probably include a whole lot of things that I haven’t thought of, the original concept was inspired by the idea of adding supplementary information to posters.

The example poster on the right (click for the PDF version) takes the concept of “supplementary” to an absurdity, but that’s OK, because it’s a demo poster made to prove a point: each of the 17 molecular glyphs corresponds to a portion of the molecule collection that makes up the raw data for the Approved Drugs app. The data is hosted on molsync.com, where it has been residing for some time (note that it can also be found in the Drug Repurposing topic for Open Drug Discovery Teams).

If you were to print out this Letter-sized poster and stick it up on a wall, anyone who walks up and takes a look at it will either: (1) recognise the molecular glyphs for what they are, whip out their iThing and open up their already installed copy of Living Molecules; or (2) read the explanatory text to find out what it’s all about, snap the regular QR code at the top to get to the iTunes AppStore to download the free app, then proceed as for (1); or (3) send me an angry email demanding that an Android version be made available immediately.

For a more realistic poster, which is describing actual science rather than a techno-utility, >95% of the surface area of the poster would be taken up with the usual things: title, attribution, feature pictures, captions, text, graphics, etc. A modestly sized molecular glyph might be found in a corner, with a little note mentioning something like “The actual data used to produce the structure-activity plots shown above is available by capturing this glyph“.

Molecular glyphs on MolSync.com

molsync_glyphThe molsync.com sharing page has a new feature, as shown on the screenshot to the right (click on it to see the live version): there’s now a black hexagon with a grid pattern in the middle, which is a molecular recognition glyph designed to work with the Living Molecules app. The simplest way to describe it is that it’s a molecular QR code, suitable for inclusion on posters or various other documents. The content can be accessed by using the Living Molecules app to “snap” the glyph, after which it continues on to download the data and make it available for viewing, storing and exporting.

The app has been submitted to the iTunes AppStore, so with any luck, it will be available for download (free) in a week or so!

Video demo of Living Molecules app: chemical glyphs on posters

demo_livingmolTo view a very early (pre-pre-alpha) demo of the Living Molecules app, check out this YouTube clip. In a nutshell, this app can be used to photograph molecular glyphs, which work like QR codes, except they unlock explicit chemical content. It can view and import the associated chemical data, export it to other apps, and also be used to create molecular glyphs. These glyphs can be included on posters, documents, websites, etc. Continue reading →