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
molprime
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.
Copying images of structures with MolPrime
Starting with MolPrime for iOS, the copy image to clipboard feature is being enhanced so that it can also copy structure images to the system photo roll, i.e. the same place where newly snapped photographs are stored. Continue reading
Mobile sketcher improvement: charge buttons alongside the periodic table
An addition that I’ve been meaning to implement for awhile: double-tapping on an atom within the structure sketcher, using apps such as the Mobile Molecular DataSheet, MolPrime and others, brings up a periodic table and several sliders that allow atom-specific properties to be edited. Using a slider to edit the charge has always been a little unsatisfactory, so as you can see on the snapshot to the right, there are now 7 additional buttons cradled in the deadzone of the periodic table for quickly setting the charge from -3 through +3.
The modified sketcher feature will appear one app at a time, as they get updated during the natural course of events.
ChemSpider now integrated into searching with MMDS
As of now, searches initiated from the Mobile Molecular DataSheet (MMDS), MolPrime+ or SAR Table include results obtained by searching the ChemSpider database, as well as ChEBI and PubChem. The results from these three public chemical database search engines are combined together into a composite result, which is ready for consumption by the mobile app. Continue reading
Searching public databases from mobile apps: better feedback
A few iterations ago, some of the flagship mobile apps from Molecular Materials Informatics (namely the Mobile Molecular DataSheet, SAR Table and MolPrime+) added an integrated feature for searching public databases by name and structure. The feature works through a webservice meta-layer that currently wraps PubChem and ChEBI.
The use case is very convenient, but one of the downsides for the presently available features is that the webservice connection is carried out as a single operation, with no feedback until the search is complete. From a user experience point of view, an operation with no progress indicator gives the impression of taking about 10x as long as one that provides useful feedback. Continue reading
Improved copying of molecule images to clipboard
This one has been on the to-do list for a long time, but for some reason never quite bubbled up to the top. Various apps, including the Mobile Molecular DataSheet, allow images of structures (or reactions) to be transferred onto the iOS clipboard, and from there pasted into other apps, like Keynote or Pages. Continue reading
MolPrime (iOS) due for an overhaul
The MolPrime app is one of the first free apps from Molecular Materials Informatics. It was designed as a minimalist showcase for the powerful touch-based sketching technology of its older sibling, the Mobile Molecular DataSheet. It was put together in short order and, by the standards of the rest of the app suite, is a bit of an ugly duckling. Given that it has become quite popular, second only to ChemSpider Mobile in download count, it’s time revisit the aesthetic. Continue reading
Search integration added to MolPrime+
Subsequent to the addition of integrated public database searching to MMDS, the feature has now been added to MolPrime+ for iOS as well. The latest version, 1.1, has been submitted to the AppStore and should be available soon. As soon as it is approved, it will be possible to easily search the PubChem and ChEBI databases, by name or structure, and use the results within the app. Continue reading
MolPrime for Android now allows emailing of structures
Version 1.0.4 of MolPrime for Android has a new feature: it can initiate outgoing emails which automatically include the structure data (.el, .mol) and a graphic image (.png). This brings the Android version one step closer to feature parity with the iOS versions with the same name.
Cheminformatics 2.0 