Bob,
Along with some other things, the original InChI carry information about
tautomers. So I guess they do serve a purpose. From the standpoint of indexing
and subsequent look-up, however, the original keys specifically are a real
problem because of variability.
Again, I must say, I think: The standard InChI's address the tautomer issue
with some type of normalization. Markus is the real expert on this. Here's a
presentation he have on this very subject:
http://www.slideshare.net/sitzmann/acs2009-public
I'm not sure if this answers your question. Markus could give you an
authoritative answer.
Otis
--
Otis Rothenberger
[email protected]
http://chemagic.com
On Jun 11, 2014, at 10:08 AM, Robert Hanson <[email protected]> wrote:
> Should I just remove the difference and make "InChIKey" and "InChI" both
> standard?
>
>
> On Wed, Jun 11, 2014 at 8:56 AM, Otis Rothenberger <[email protected]>
> wrote:
> 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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>
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> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> Chair, Department of Chemistry
> St. Olaf College
> Northfield, MN
> http://www.stolaf.edu/people/hansonr
>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
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> Find What Matters Most in Your Big Data with HPCC Systems
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Find What Matters Most in Your Big Data with HPCC Systems
Open Source. Fast. Scalable. Simple. Ideal for Dirty Data.
Leverages Graph Analysis for Fast Processing & Easy Data Exploration
http://p.sf.net/sfu/hpccsystems
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