Dear Thomas,

On Sat, Oct 8, 2016 at 12:07 PM, Thomas Douillard <
[email protected]> wrote:

> Probably a silly question but ... did you all consider creating a datatype
> for molecue representation ? This seem to be a very similar usecase than
> mathematica formula. Essentially we're not dealing with a raw string but a
> representation of molecule formulas, with its own encoding ...
>

The InChI is actually not a structural representation, but a derived unique
identifier.

What you propose would, however, apply to the SMILES. That one is generally
of about the same size as the InChI, and there your solution sounds like a
great idea!

Egon


> Changing the limit seem to be a poor workaround to a dedicated datatype -
> nobody seems to have found a relevant usecase and it seem to me that we're
> essentially abusing strings for storing blobs ...
>
> 2016-10-08 11:33 GMT+02:00 Egon Willighagen <[email protected]>:
>
>>
>>
>> On Sat, Oct 8, 2016 at 11:28 AM, Lydia Pintscher <
>> [email protected]> wrote:
>>
>>> On Sat, Oct 8, 2016 at 11:23 AM, Egon Willighagen
>>> <[email protected]> wrote:
>>> > Ah, those numbers are for https://www.wikidata.org/wiki/Property:P234
>>> ...
>>>
>>> External identifier then. Cool. And for string like in
>>> https://www.wikidata.org/wiki/Property:P233? Sebastian's initial email
>>
>> says 1500 to 2000. Is this still a good number after this discussion?
>>>
>>
>> Yes, that would cover more than 99.9% of all InChIs in PubChem. (See
>> Sebastian's reply earlier in this thread.)
>>
>> Egon
>>
>> --
>> E.L. Willighagen
>> Department of Bioinformatics - BiGCaT
>> Maastricht University (http://www.bigcat.unimaas.nl/)
>> Homepage: http://egonw.github.com/
>> LinkedIn: http://se.linkedin.com/in/egonw
>> Blog: http://chem-bla-ics.blogspot.com/
>> PubList: http://www.citeulike.org/user/egonw/tag/papers
>> ORCID: 0000-0001-7542-0286
>> ImpactStory: https://impactstory.org/u/egonwillighagen
>>
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>
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-- 
E.L. Willighagen
Department of Bioinformatics - BiGCaT
Maastricht University (http://www.bigcat.unimaas.nl/)
Homepage: http://egonw.github.com/
LinkedIn: http://se.linkedin.com/in/egonw
Blog: http://chem-bla-ics.blogspot.com/
PubList: http://www.citeulike.org/user/egonw/tag/papers
ORCID: 0000-0001-7542-0286
ImpactStory: https://impactstory.org/u/egonwillighagen
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