Bob,
I think the original InChI included sections for additional information about
the compound. The Standard InChI structure is more narrowly defined. Since the
keys are hashes of the InChi's, there will be a difference. The earlier InChI
flexibility created indexing havoc. The indexing utility of the earlier
InChIKey is right up there with CAS #.
Otis
--
Otis Rothenberger
[email protected]
http://chemagic.com
>
> Note that "std" there is important -- PubChem keys models on standard
> InChIKeys specifically.
>
> $show chemical inchikey
> InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N
>
> $show chemical stdinchikey
> InChIKey=RYYVLZVUVIJVGH-UHFFFAOYNA-N
>
> (Henry can tell us why there is a difference there.)
>
>
>
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Find What Matters Most in Your Big Data with HPCC Systems
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Leverages Graph Analysis for Fast Processing & Easy Data Exploration
http://p.sf.net/sfu/hpccsystems
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