Just read about a new tool to parse chemical names from systematic IUPAC nomenclature.

OPSIN (Open Parser for Systematic IUPAC nomenclature) is an open source IUPAC nomenclature parser. The IUPAC provides some rules to name chemical compounds, you may have learned some of them in your first course of organic chemistry.

The web interface also comes with an API to generate a 2D picture of the parsed compound. You can speak to the API by calling the image via http://opsin.ch.cam.ac.uk/opsin/IUPAC-NAME.png . For example to get an image for 2λ6,2’,2’‘-spiroter[[1,3,2]benzodioxathiole] just follow these instructions and you’ll get an image like this:

Very smart, isn’t it? Using the web interface they also provide InChI and SMILES strings and a CML definition.

It’s not limited to simple molecules, I’ve tried some more complex names, for example 3,6-diamino-N-[[15-amino-11-(2-amino-3,4,5,6-tetrahydropyrimidin-4-yl)-8- [(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo- 1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]hexanamide:

What should I say, I’m impressed! You can download the tool at bitbucket or use the web interface.


Martin Scharm

stuff. just for the records.


1 Comment

Displaying compounds with WebGL | Permalink | 2011-06-04 17:17:39

[…] publishing my last article about OPSIN I was interested in using HTML5 techniques to display chemical compounds and found a nice library: […]

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