Latest blogged molecules on front page

I finally found a bit of time to further work on the molecules part of the postgenomic.com software, and replaced the 'hot tags' tab on the front page, by the eight latest blogged about molecules. Additionally, the system now allows deep linking to molecules in the database via the InChI, for example for N,N,N',N'-tetramethylnaphthalene-1,8-diamine [1]. This is what the front page now looks like:



1.InChI=1/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3

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