Wednesday, January 13, 2010

the last couple of days I was spending with writing parsers for chemical databases. Like

  • Kegg
  • BinBase
  • Pubchem
  • LipidMaps
  • Chebi
  • HMDB
to integrate them all together to a single database of compounds. During this process I decided to use the inchi key as main identifier over all these databases and just ignore the compounds which don't have an inchi key.

This inolved some rewriting of a couple of open source projects to include the newest inchi specifications and to make some work under osx 64bit snow leopard.