ChemSpider Blog

I’ve posted previously about analytical data deposition on ChemSpider. There are now fairly regular depositions going on and an increasing number of spectra are available online as listed here.

We have now enabled the deposition of CIF files onto the system and the first example is shown here, an association with a UsefulChem Deposition from JC Bradley’s laboratory and using the excellent Jmol viewing capabilities.

Previously I blogged about trying to use the CrystalEye Open Data on ChemSpider and recently about the struggles of scraping the data set. Based on our experiences we’ve chosen not to scrape CrystalEye but grab CIFs and interpret ourselves and associate with the appropriate chemical structures on our database. Expect to see this happen over the next few weeks.

We have also supported the submission of images to associate with structures. The first example is here.  Scroll to the bottom.This is simply an example of a “pill pack” associated with the structure of the drug. Of course such images could include pictures of crystals, colored solutions, microscopy images etc.  Both capabilities can be accessed by clicking on the appropriate link on the record View page and following the simple instructions.