From: Markus S. <sit...@he...> - 2008-06-10 16:23:36
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Dimitri, > The 1st InChIKey segments in (1) and (2) would be identical. > > (1) may be interpreted as an identifier of a chemical drawing. > (2) may be interpreted as an identifier of a chemical compound in a > bottle which is subject to tautomerization and protonation. > > (3) One may consider another 3-segment hash which would have the last > 2 segments made out of the 2nd segments of (2) and (1), respectively. > This would enlarge the InChIKey length, probably without adding > proportionally to its value. > > Method (2) is very close to what you find on the ChemSpider web site. > > (1) and (2) are some of the options we are currently considering. > Personally, I would prefer (2) as a substance search key to be > published on the Internet. An opposite viewpoint is that a chemist > knows better what she is drawing, therefore, (1) should be used. while variants (1) and (2) (and (3) maybe) make clearly sense to me, my major problem is that - if you just look at a InChIKey (maybe from a unknown source) - it is not possible to recognize anymore which of the two variants (1) or (2) has been used to calculate it. If you look at a InChI string it is possible in most cases because the layer gives a clear indication, however, in case of a InChIKey this information is not available from InchIKey itself. In my opinion, that adds kind of a ambiguity for searching by InChIKey (since you can not be sure what the original creator of the InChIKey meant exactly). -- Markus Sitzmann, Ph.D. Laboratory of Medicinal Chemistry Center for Cancer Research National Cancer Institute National Institutes of Health 376 Boyles St Frederick, MD 21702, USA 301-846-5974 (office) 301-846-6033 (fax) sit...@he... http://www.linkedin.com/pub/1/7b8/342 http://www.xing.com/profile/Markus_Sitzmann |