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Searching InChIKeys by Connectivities Only – With and Without Stereo
Posted by: ChemSpiderMan in UncategorizedAt the prompting of one of our users, and a clever idea it was too, we have implemented the ability to use the “split-nature” of the InChIKey to facilitate searches by connectivity only, and thereby ignoring the stereo layer for example. Wikipedia declares: InChIKeys consist of 14 characters resulting from a hash of the connectivity information of the InChI, followed by a hyphen, followed by 8 characters resulting from a hash of the remaining layers of the InChI, followed by a single character indication the version of InChI used, followed by a single checksum character.
So, BQJCRHHNABKAKU-XKUOQXLYBY is for morphine .
Now, if you click on the first part of the string you will get a connectivity structure search of Google.
and………… if you click on the second part of the string you will get an exact structure search of Google.
We will add the ability to search within ChemSpider or via Google or other search engines shortly.
Stumble it!
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December 14th, 2007 at 11:20 am
[...] Searching InChIKeys by Connectivities Only – With and Without Stereo [...]
February 8th, 2008 at 1:14 pm
[...] in cyberspace about vinblastine. So, I navigated to Vinbastine in ChemSpider then clicked on the InChIKey to perform a search using Google (we are considering adding checkboxes to allow searches via Yahoo and Microsoft Live Search…would [...]