Chemical data hosting on

As a follow on from a recent post, the idea of sharing chemical data by anonymously uploading it to a server, then making it available in value-added ways using a wrapper service, has been embellished. For the last year or so, the server, with its all-original cheminformatics software stack, has provided services for various apps from Molecular Materials Informatics, such as rendering content as Microsoft Office formats, parsing ChemDraw CDX files, matching scaffold-substructures to SAR Tables, calculation of physical properties and tautomers, and enabling sharing of data from the Dropbox public folder using the MolSync app.

Now it goes one step further: it is possible for the apps to upload chemical documents (molecules, reactions or datasheets) directly to the server. The uploads are anonymous and public, and are stored in a database on the server. On successful upload, they can be accessed via the returned ID number. For example, check out:

In the Mobile Molecular DataSheet app, the first exposure of this feature is a new menu item called Share on Web, which brings up a dialog as shown on the top right: the selected molecule/reaction/datasheet is shown along with an Upload button. On successful upload, the URL link to access the content is displayed underneath. Tapping on that link will launch a browser which goes out to display the shared data. The URL can be accessed by anyone, so it can be shared by any of the usual means. Anyone who has access to the page can view the data, and download it in a variety of cheminformatics and graphics formats.

On the same note, the Tweet This feature has been retooled so that it uploads the data directly to, rather than going through a third party intermediary.

These enhancements will be appearing in MMDS 1.3.15, which will be submitted to the AppStore soon. Other apps, such as MolPrime+, SAR Table and MolSync will follow.

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