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Organic reaction database IV

27 August 2012 - CRD

Still missing from our database was an organised way to present reaction types. Luckily the RSC has a scheme in place to do just that, called RXNO. They even offer an XML file for download with info on all +300 reactions in the inventory. Never mind that the xml file is a clumsy rdf-type, this saves us a lot of effort. From now on, each reaction characterised by an reaction type id and a wikipedia link. In the example below a Horner-Wadsworth-Emmons reaction.

Organic reaction database III

24 August 2012 - The Chemical Reaction Database

With market research and technical specs out of the way it is time for episode one (beta) of our novel chemical reaction database (CRD). We ambitiously or naively start with reaction 00000001, selected at random from the recent literature. As a reminder the images are displayed as .svg. Outdated browsers will not be able to handle this image type. The Pubchem sketcher is doing a lot of the hard work, generating the image, the InchI and SMILES in a single sesson. The entire database (2 main records!) is available as a download below. This makes the database the first open-source reaction database in the world!, ever! We feel proud.