Opening ChemSpider Synthetic Pages with MMDS

A few months ago, the Mobile Molecular DataSheet (MMDS) accumulated a new feature: the ability to parse ChemDraw files. This feature is not just limited to pulling out structures of individual molecules – it can also extract reaction schemes, and reassemble them into the more highly structured form that MMDS uses, i.e. segregated into individual components, where each distinct part of the reaction is characterised as a reactant, reagent or product, and is described by name/structure/both, and stoichiometry.

Recent versions of MMDS recognise the ChemDraw MIME type and file extension (.cdx), which allows these files to be opened from email attachments, downloading with the Safari web browser, or in fact from any other app which has such a file and asks the operating system what might be done with it.

Recently I happened to take another look at the ChemSpider Synthetic Pages feature, and realised that the reaction content is expressed in the form of a ChemDraw file, which means that anyone who has MMDS on their device is a tap or two away from having the reaction data usable in a structured form.

The following photo-sequence demonstrates how it works. Click on individual images to zoom in to full size:

Find a reaction of interest, using the mobile browser
Scroll to the end and look for the "Get structure file" link
Activate the link, and select "Open in MMDS"
MMDS will import the reaction scheme as a "Reaction DataSheet" with 1 row
Open the reaction to to see more detail

The last screen capture shows the reaction scheme within the reaction editor. The reaction has been successfully divided up into 5 components: 2 reactants (by structure), 2 reagents (by name) and 1 product (by structure). It also shows leftover atoms on either side, since the original drawing omitted stoichiometry, and did not include the byproduct (t-butanol).

The web-to-app transfer mechanism is a built in feature of iOS, so the ability to open ChemDraw (and other types of chemical data) directly from the browser extends to any website that makes such data available.


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