MolPrime+ is a lightweight app that combines drawing capabilities from MMDS with various analysis and network connectivity options, as well as access to support functionality from remote procedure calls.

Overview

Functionality

Adding molecules

Command bank

Edit

Rename

Delete

Move

Properties

Copy

Life

Email

Word

Open

Summary

Overview


MolPrime+ is an app which provides the powerful drawing capabilities of the Mobile Molecular DataSheet within a less complex app. It is the paid-for sibling of MolPrime.

Functionality


The app makes its functionality available from a single home panel, which displays the current list of molecular structures. When first run on an iPhone-sized device, there are a handful of predefined structures supplied:

Adding molecules


A new molecule can be added by tapping the + button at the top right hand corner of the screen:

When drawing a new structure, a menu of starting points is provided:

The molecular structure editor is the same as for the Mobile Molecular DataSheet app: Introduction to Drawing (iPhone).

Command bank


Touching any of the molecule icons, e.g. caffeine, will bring up the command bank for the entry:

Each of the ten icons represents a specific function:

Edit


Selecting the edit command, or double-tapping a molecule icon, invokes the structure editor:

The molecular structure editor is the same as for the Mobile Molecular DataSheet app: Introduction to Drawing (iPhone). The changes can be saved or cancelled using buttons from the main command bank:

Rename


The rename command brings up a dialog panel allowing the molecule name to be specified:

The molecule name is shown on the home panel, immediately below the structure.

Delete


Molecules can be deleted from the collection, but a prompt is issued first:

Deletion of a molecule is permanent.

Move


Selecting the move command puts the selected molecule into a special mode which allows its position to be relocated:

As seen above, there is an arrow for each direction in which the molecule can be moved. Pressing any of these buttons will translate the molecule to the new position.

Properties


The properties action brings up a panel showing molecular properties:

Initially the display content will consist of an image of the structure, which will show some highlighting if there are any egregious valence mistakes (e.g. pentavalent carbons), and several properties which are easy to calculate, such as:

  • molecular weight
  • formula
  • heavy atoms
  • hydrogen bond acceptors
  • hydrogen bond donors
  • rotatable bonds

Underneath these auto-calculated properties is the More button: tapping this activates a remote procedure call, which calculates additional properties:

The log P and molar refractivity calculation method is described in the literature: Crippen, G.M.; Wildman, S.A.: "Prediction of Physicochemical Parameters by Atomic Contributions", J. Chem. Inf. Comput. Sci. 39, 868-873 (1999) link.

Copy


A molecular structure can be copied onto the clipboard using one of several formats:

For copying data between mobile apps, the SketchEl format is recommended, since it is the native format for all apps based on technology from Molecular Materials Informatics. The MDL Molfile format can be useful for transferring data to some apps, or exporting as plain text. SMILES can be useful for certain workflow situations, e.g. pasting search queries into a mobile browser form.

Life


Not all of the features are strictly utilitarian: the life feature initiates a game of the cellular automata classic Conway's Game of Life:

The game is seeded with a cell culture derived from a bitmapped representation of the selected molecule, as can be seen above (for iron tetraphenylporphoryin). The game will continue iterating through generations indefinitely. Tapping on an area outside of the petri dish ends the game.

Email


The most effective and general way to transfer data from the app is to initiate an outgoing email. An email message can bundle the molecular data in multiple formats, and an image is always included. Prior to generating the picture, a setup panel is presented:

The rendering style and bitmap resolution can be selected. The outgoing email consists of several parts:

The name, molecular formula and molecular weight are included in the subject and text. The structure is included in SketchEl format (.el) and MDL MOL format (.mol), followed by a graphical representation.

Word


Molecule data can also be exported via email by creating a graphical diagram and embedding it within a Microsoft Word document. As with the outgoing email feature described above, a setup panel is shown, which allows the rendering style to be selected:

Note that there is no option to change the resolution, because the Word document that will be created will contain a vector graphics representation of the structure, which can be scaled to any resolution without losing detail.

Creating the Microsoft Word document involves a remote procedure call, and so there will be a short delay while the content is created. It is necessary to have an active internet connection in order to use this feature.

Open


The selected molecule can be opened using other apps that are installed on the device. When activated, the first list contains apps which can be contacted directly:

These apps include the Mobile Molecular DataSheet (MMDS), MolSync, ChemSpider Mobile and Mobile Reagents.

The Other apps option will ask the operating system for a list of apps which are capable of opening molecules, and present it for selection.

Summary


MolPrime+ is a convenient, lightweight and inexpensive app which introduces powerful cheminformatics functionality within a streamlined interface. The app includes sharing and communication capabilities, graphics exporting, and access to calculated properties.

See Also


Bayesian Models, Mobile Molecular DataSheet (iOS), MolPrime (iOS), Products, Property Calculation