RDF in Chemical blogspace

I have been playing with RDF-ing molecular space a bit, and results are getting slowly in shape:



This screenshot shows the HTML created for this RDF file on the fly by the web browser. The current version extracts information from Chemical blogspace and ChEBI (not much yet, though :).

The molecule pages in Chemical blogspace link to this RDF, and that's really what I wanted to show right now:



Why I do this? Among others, give me all boiling points for some compound with one (SPARQL) query, instead of having to browse several web resources manually. Oh, BTW, the HTML view of the RDF document uses chemical RDFa.

More molecules in Cb

Because the use of chemical microformats and RDFa is not yet picking up, I extended Cb to detect molecules via Wikipedia. This is paying off, even though a lot of Wikipedia entries do not list InChIs: the list is much longer now, and covers a much larger set of blogs. Thanx to all who link to Wikipedia when naming a chemical compound!

Updated CMLRSS feed

After some questions from Jean-Claude, I worked a bit on the CMLRSS feed. It now links to a page with blog items for that specific molecule. When doing that, I also noted that it was not listing the right molecules, so fixed that too; it now again shows the molecules most recently blogged about.

Hacking InChI support into Cb

Ten months ago I wrote about Hacking InChI support into postgenomic.com. Since then, the PostGenomic.com 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="http://www.blueobelisk.org/chemistryblogs/" class="chem:smiles">CCO</span>
• for InChI: <span xmlns:chem="http://www.blueobelisk.org/chemistryblogs/" 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