Chemicalize your molecules

Chemicalize.org is a new, free service from ChemAxon. It uses their “name to structure” parsing and structure-based predictions to identify chemical structures from web pages and other text and provide predicted data related to each structure, which seems like a rather neat trick to me. I used it to add some chemical information to a blog post about the monkshood toxin, acinitine, on my Imaging Storm site earlier this week.

ChemAxon’s Alex Allardyce tells me that, “The service allows you to browse the web and see structures for chemical names (text) identified in the web page. For each chemical structure image generated, you can link through to predicted data from the structure.” They’ve also added new data pages so that for each structure users can click through the structure image to arrive at a configurable data page with potentially more than 200 predicted properties. The site’s developers are currently working on new functionality.

You might be wondering whether this site is simply duplicating a site like PubChem or ChemSpider. Apparently not. Allardyce tells me that, “All properties are calculated, no actual data, so results every time. We are parsing the URLs in real time (parsing out the chemical names and annotating the pages with structures) and serving up the page as you would expect. Any links you follow are also chemicalized so your whole experience is chemicalized.”

You can check out a “chemicalized” version of a recent Reactive Reports item on the chemistry of absinthe here or the chemicalized version of my monkshood post. It captures the various chemical names but also seems to tag the word “check” and show a structure, although I’ve reported that as an error, and the site is in the “alpha” phase after all.

The video explains how to use Chemicalize:

Chris Swain has apparently built a Safari chemicalize plugin to improve logins and such.