As part of a collaborative project with Jean-Claude Bradley from Drexel University (and member of our Advisory Group) we are in the process of delivering new capabilities for the upload of “activity data” associated with one or more structures, the display of these data with the associated structures on ChemSpider and the download of these data to the desktop. Our efforts are part of JC’s overall workflow outlined here.
So far we have enabled the ability to upload CSV files containing SMILES strings and associated data, converting the CSV files on the fly to SDF files for deposition onto ChemSpider. We have also enabled a general capability for the download of collections of data using checkbox selection and download as an SDF file with associated properties. Rather than insert images into this blog posting please click here to see the PDF of the Powerpoint overview.
While we have the deposition process and downloading process essentially completed (except for testing) we now need to resolve the process for deduplicating the submitted data onto the database (or generating new structure records) as well as defining the format for display on the site. Watch this space.