Bob,
Very nice executive summary on the whole issue:
http://www.inchi-trust.org/fileadmin/user_upload/html/inchifaq/inchi-faq.html#2.9
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.)
>>
>>
>>
>> ------------------------------------------------------------------------------
>> HPCC Systems Open Source Big Data Platform from LexisNexis Risk Solutions
>> 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_______________________________________________
>> Jmol-users mailing list
>> [email protected]
>> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
>
> ------------------------------------------------------------------------------
> HPCC Systems Open Source Big Data Platform from LexisNexis Risk Solutions
> 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
> _______________________________________________
> Jmol-users mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
>
>
>
> --
> 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
>
> ------------------------------------------------------------------------------
> HPCC Systems Open Source Big Data Platform from LexisNexis Risk Solutions
> 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_______________________________________________
> Jmol-users mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/jmol-users
------------------------------------------------------------------------------
HPCC Systems Open Source Big Data Platform from LexisNexis Risk Solutions
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
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
