Dear Thomas,
On Sat, Oct 8, 2016 at 12:07 PM, Thomas Douillard <
thomas.douillard(a)gmail.com> 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 <egon.willighagen(a)gmail.com>om>:
On Sat, Oct 8, 2016 at 11:28 AM, Lydia Pintscher <
lydia.pintscher(a)wikimedia.de> wrote:
On Sat, Oct 8, 2016 at 11:23 AM, Egon
Willighagen
<egon.willighagen(a)gmail.com> wrote:
...
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
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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