I recently became engaged in a Wikipedia discussion after being approached by a member of the structure template group during my “day job”. Their request was whether we would support PNG and SVG format in ACD/ChemSketch.  

What’s the result? The beta version supporting PNG is already coded and is about to be delivered for testing to the Wikipedia group. I initiated a discussion about how Wikipedia could be made structure searchable with InChI likely being the solution of choice…to facilitate searching of Wikipedia by those ¾ million ChemSketch downloaders and the commercial users if they need it.  Within the Wikipedia team it was decided that embedding InChI as a tag into the image file would be of value. It’s also finished. Shortly ACD/Labs will release an updated version of ChemSketch FREEWARE including PNG support with InChI tag embedding…and everyone can take it. SVG will come later…it’s a lot more work and ACD/Labs has commercial priorities to deliver on for our formal release cycle for our commercial users. There is a UNIX program already available with this capability..

I join the Wikipedia team in encouraging all the other vendors to consider adoption of PNG/SVG export and now with InChI tagging..we will have to see whether the search engines will index or whether Wikipedia would be willing to expose InChI searching through their API…thoughts for another day. 

The reason I pushed on Wikipedia searching is simple. ChemSpider offers an index of chemical structures, millions of them. The ultimate goal is to offer a chemical community for chemists to submit their own structures into the system, to submit their reactions, to submit their spectra. The hope is to create a community around a structure centric database. With the support of chemists willing to curate each others data the potential value to the community is immense. HOWEVER, why re-create what’s on Wikipedia as information about chemistry and chemical compounds. If it’s on Wikipedia then let ChemSpider index it. We’re NOT there yet but this past week ChemSpider and Wikipedia were integrated via synonyms, trade names and systematic IDs. Following a structure search on ChemSpider  the Details View will display all synonyms and are automatically linked to those Synonyms on Wikipedia. Our experience to date is that the synonyms extracted by the supplier are DIRTY…very dirty. I am presently working with Martin Walker to get the list of all chemical compounds from Wikipedia so that we can do direct links. Peter Murray-Rust has spent some time discussing the issue of “name-structure pair” quality  in a recent blog.

Stumble it!

One Response to “InChI, ChemSketch Freeware, ChemSpider and Wikipedia Integration”

  1. Jean-Claude Bradley says:

    Egon has looked at this issue of InChi tagging in some depth.
    http://chem-bla-ics.blogspot.com/2007/02/invisible-inchis.html

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