A new feature will be making its way to the Mobile Molecular DataSheet, and other apps, soon: tweeting out chemical data (molecules, reactions, datasheets) without having to login to a repository for storing the source data. All that’s required is authorisation of your Twitter account, as configured within iOS.
To see a preview of how it works, click on the image to the right, to watch a short screencast.
MolSync v1.2 has just been submitted to the AppStore, and with any luck will pass through the review process in a week or so. The new version adds another repository type: iCloud. In prior versions, the app supported only Dropbox, but has always been intended to support a variety of services. Continue reading
Last night I presented a 5-minute slideshow/5-minute questions for Open Drug Discovery Teams, at the Montreal NewTech event. The slides are up on slideshare, and a video will be forthcoming in the not too distant future.
The remote procedure calls
provided by molsync.com now allow the creation of publication quality graphics in a number of formats. The list has been extended to include Encapsulated PostScript (EPS), which can be generated using the web interface, or from the next version of the Mobile Molecular DataSheet (currently awaiting review).
The MolPrime+ app has recently been adding new property calculation features. It now provides for the calculation of CIP stereochemistry labels and tautomer interconversions. Continue reading
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.
The latest alpha testing version of ODDT
(Open Drug Discovery Teams) has been enhanced to be considerably more graphical. The back-end server operates by regularly polling for predefined Twitter hashtags, and assimilating new content into its own stream. For several revisions, links that contain chemical data (structures, reactions, datasheets) have been recognised explicitly, and handled by the app, allowing the content to be previewed and used in conjunction with other apps. Now images are handled as well: tweets with links that go directly to images are recognised as such, and links that lead to HTML pages are downloaded and crawled, in search of references to embedded images.
The alpha stage prototype of the Open Drug Discovery Teams (ODDT) app proceeds. Since the last snapshot, a couple of extra buttons have been added to the main page, as can be seen by the graphic on the right (which also demonstrates that this is not just an iPad app, it is designed to work on iPhones/iPods as well). Continue reading
The Open Drug Discovery Teams project (ODDT) has passed enough early milestones to be considered ready for alpha testing. There are two main prerequisites for this: (1) the back-end server is now live on the open internet, and (2) the app has sufficient features and stability to be considered a minimum viable product.
With the American Chemical Society San Diego meeting coming up next month, and a year’s worth of new products and new features to cram into a 30 minute talk, now is as good a time as any to review some of the upandcoming developments that are on the roadmap for Molecular Materials Informatics.
These projects include some of the improvements that are intended for the near future. This planning ahead is just a snapshot in time, so entries will be added, deleted or reprioritised as necessary. Continue reading
Cheminformatics 2.0 