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.
Accessing the search functionality can be done in two ways: the “+” button at the top right of the app is used to add a new molecules, and now one of the options is to jump straight to the search query dialog. It defaults to text searching, so if you quickly type in the name of a compound, such as penicillin (shown to the right), you can obtain a list of matching entries:
As when the search feature is used from the Mobile Molecular DataSheet app, the initial response is a list of compounds that can be swiped up and down. The option to import a collection of molecules as a datasheet isn’t available (since MolPrime+ has a simplified single-molecule focus), but opening up the detail view allows the compound to be copied to the clipboard, or imported as a new molecule:
The popup menu for molecules now includes a new icon for Search, which is the second way to initiate a search from within the app. With this invocation, the structure of the selected molecule is automatically used to populate the search, which defaults to a structure search:
The structure search query can be sketched out from within the search dialog itself, but often it is useful to use an already drawn structure as the template.
The addition of integrated searching functionality makes looking up data from within the MolPrime+ app very convenient. The structure searching options are very powerful, but the simple name searching may be even more important: being able to easily lookup a structure by name, then fetch its structure, circumvents the need to manually draw the structure in the first place. Being able to add the structure to the collection opens the door for a variety of cheminformatics tasks that can be performed on the device itself, such as property prediction, and all manner of sharing and graphical export options.