InChIKey Generation Now Available via the Services Page on ChemSpider
Posted by: Antony Williams in ChemSpider ServicesCopyright©2007 Antony Williams
Over the weekend I had a couple of email exchanges with Paul Doherty (from TotallySynthetic.com) and Peter Murray-Rust. We were espousing the value of InChIStrings and Keys for indexing the TotallySynthetic.com pages (a great site for synthetic chemists) and specifically I was urging the move to InChIKeys for their compact nature and providing exposure for the new InChIKey. Paul’s already started to expose the InChIkeys on his postings, for an example see the Diazonamide A posting.
With the keys published it is possible to check the structures inside ChemSpider, validate them an, if not present, submit the structures to ChemSpider and link back to the original blog posting to help link the blogosphere together until there’s an alternative solution. We will be figuring out how to scrape these InChIs in a a more automated fashion in the near future.
This exchange encouraged us to put an InChIKey generation capability onto the services page. On this page you can draw a structure using the applet, upload a molfile, translate a SMILES or InChI string, whatever is necessary to submit the structure…then the InChIKey is generated using “Generate Properties”.
There are many new capabilities accessible from the Services page as shown below…go visit.
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Entries (RSS)
September 23rd, 2007 at 11:15 pm
[...] discussed in an earlier blog I spent some time chatting with Paul Doherty and Peter Murray Rust this weekend…specifically [...]
September 24th, 2007 at 11:42 pm
[...] you’ve been frequenting our blog(s) you will have seen our passion for InChI adoption (1,2). A few months ago I started a discussion with Martin Walker (Walkerma), a very active member of [...]
September 25th, 2007 at 7:21 pm
A test page of example services is given at
http://www.chemspider.com/WSInChI.aspx
in case you want to test them.