Version 1.0.2 of the SAR Table app has just come out on the iOS AppStore. This is a significant upgrade, since it introduces a number of features that have been planned all along, but were left out of the 1.0 release, in order to get a minimum viable product in place.
One of the most noticeable differences is an expanded command bank for editing SAR tables:
Most of the new features are described in the introductory tutorial, which has been updated for the new version. Continue reading
The designed-for-mobile sketcher that was introduced with the Mobile Molecular DataSheet app in 2010 is based on a collection of primitives that was later published in the scientific literature. Over the last year or so the molecule drawing interface has received a lot of fine tuning, but not many major new features. The next version of MMDS (1.3.6), currently awaiting approval on the AppStore, has two important new primitives, which are seen in a redesigned bond sub-bank.
The first of these new primitives is used to add two new substituents to the subject atom:
As mentioned in an earlier post, updates for apps from Molecular Materials Informatics with Microsoft Office export capabilities are starting to pass through the AppStore.
As a follow-on from the previous post, which described the creation of Microsoft Word documents from molecular datasheets, the next logical step has been completed: likewise, for Excel. The new functionality is currently available via the molsync.com web interface, e.g.:
The latest piece of technology from Molecular Materials Informatics provides the ability to convert a datasheet into a Microsoft Word document, in which all the structures and reactions are rendered as vector graphics. This capability will be made available to some of the mobile apps, such as MMDS, but there’s no need to wait for AppStore approval, because you can see it at work right now via the web demo software hosted on molsync.com:
Anyone who has used Reaction101 or Yield101 will know that these apps have access to a collection of common reactions that can be used as a helpful reference, or as a starting point for drawing new reaction schemes. The reaction data has received a bit of an overhaul and cleanup, and is now also viewable online. Follow the link to see the reactions organised into categories, which can be browsed, rendered and downloaded in a variety of different cheminformatics and graphics formats.
The Yield101 app introduced a list of solvents several releases back, which allows browsing of solvents and convenient addition as a reactant, with just a double-tap. Version 1.0.5, which has recently been released on the AppStore, includes density values for each of these solvents.
Consider the following Wittig reaction:
A review has recently been published in Drug Discovery Today, for which I have the honour of being one of the co-authors. The primary instigators are Antony Williams and Sean Ekins. The review is a 12 page tour through some of the highlights of mobile chemistry software. The subject is evolving very rapidly, though – in the months since the manuscript was originally submitted, there have been a number of new developments, e.g. MolSync, ChemSpider Mobile, Reagents… it’s almost time for another review!
Cheminformatics 2.0 
