Saturday, December 30, 2006

Hacking InChI support into Cb

Ten months ago I wrote about Hacking InChI support into Since then, the software has seen a major update, which I recently followed. This means, that Chemical blogspace is now aggregating the compounds you blog about. That is, if you use the proper markup. At this moment, it only supports InChI and SMILES, as I have no means to deduce the molecular structure from a CAS registry number, and I have not integrated OPSIN yet.

Just to give the proper markup to trigger aggregation from your blog:

  • for SMILES: <span xmlns:chem="" class="chem:smiles">CCO</span>
  • for InChI: <span xmlns:chem="" class="chem:inchi">InChI=1/CH4/h1H4</span>

Here's the screenshot:

Note the PubChem and Google links created with a GreaseMonkey script I wrote.

Some future plans (other ideas are very much appreciated):
  • OPSIN support for <span class="chem:compound">benzene</span>
  • 2D diagrams on Cb
  • Some details on the compound, maybe URLs?
  • once the corpus is large enough, provide to PubChem
  • extract more chemistry from blogs

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