InChI is very messy because there’s more than one version of the program that
generates it. So depending on what version you use, you get a different InChI.
That information about which version of the InChI rules you are using is an
early part of the string. The other problem with InChI is that the strings can
be REALLY LONG, as in so long that it’s not possible to use them when you
search Google. That was another take-away from the course.
The reason I have been using server side lookup for the current page I’m
developing is that I’m having students draw the starting material for a given
reagent/product combination. There are often numerous starting materials that
are possible. Going back to the server seemed much more elegant than trying to
manage regular expressions on the variety of different SMILES or adding a
second query to generate a complete list of other possible starting materials
that would also work. And it was cool to me because it forced me to finally
learn how to do Ajax.
Jennifer
Jennifer Muzyka
H.W. Stodghill Jr. and Adele H. Stodghill Professor of Chemistry
Centre College
600 West Walnut Street
Danville, KY 40422
jennifer.muz...@centre.edu<mailto:jennifer.muz...@centre.edu>
http://web.centre.edu/muzyka
http://organicers.org
859-238-5413
fax 859-236-7925
On Jul 22, 2016, at 9:28 AM, Robert Hanson
<hans...@stolaf.edu<mailto:hans...@stolaf.edu>> wrote:
It's a very odd use of the word "canonical." I'm surprised you came away with
that understanding, because the fact that it is the way I describe is well
documented and very important.
InChI is truly canonical, mostly because there is exactly one program/algorithm
in the world that can create it. Now that that is available in JavaScript (and
is in the JSmol distribution -- see
http://chemapps.stolaf.edu/jmol/jsmol/inchi.htm or in your jsmol folder of the
distribution) there is no need for any server-side business for many
applications.
InChI keys are just hashes of InChIs. I guess there is some possibility that
they are not unique (two molecules can have the same hash code, just as any two
ASCII strings can). For your purposes those would work as well.
I have not experimented with making hashes from inchi.js, but I am sure it is
possible. It's a very simple process once you have the InChI key.
Bob
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