Congratulations to the ChEBI team for publishing ChEBI version 57.
ChEBI Release 57 now contains links to NMRShiftDB. Search ChEBI for “caffeine”, for example, and you find the link to the carbon NMR spectrum of caffeine on the “automatic XREFs” page of ChEBI, in the “Small Molecules” section.
ChEBI now contains just under 17,963 manually annotated entries of which 108 entries have been submitted via the ChEBI Submission tool (www.ebi.ac.uk/chebi/submissions). The next ChEBI Release will be on the 24 June 2009.
See our entity of the month, Oseltamivir.
All data are also available on the public FTP site:
ftp://ftp.ebi.ac.uk/pub/databases/chebi/
Regarding processing of ChEBI data, readers may be interested to learn that the 3.358 release of the Cactvs chemical scripting toolkit (first packages of that release for a couple of popular platforms already freely downloadable for academic, education or evaluation use from http://www.xemistry.com/academic) can now directly read .obo ontology files into the generic network object of the toolkit. Within this network, all kinds of data processing, including matching your own structures by substructure or full-structure criteria and examining the context of the matches within the ontology network can conveniently be scripted on a very high level. For sample scripts, please contact me.