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Better retrieve SMILES codes from Wikidata instead of Wikipedia #22
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Thank you for your suggestion that looks very interesting.
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I'll do my best, I'm not a wikidata expert... How to retrieve the list of Molecules with a SMILE code on Wikidata? How to retrieve the details about a Molecule? How often is the list updated ? Does this property also look in Wikipedia? How to do when there is many SMILES? |
Thanks for all the answers. We will try to find an internship to improve the wikidata and retrieve not only SMILES but also other interesting parameters and improve our search tool.
So in fact we may have up to 6 SMILES and each of them may contain a comment that is sometimes used to described the SMILES or racematate or enantiomerically pure products. |
If there is many SMILES possible for a molecule, then this should be in wikidata too. In all scenarios involving wikidata you should not have to to parse the the Chembox anymore. We can talk this point next time we meet. |
I have asked about the support of multiple SMILES codes here: I have asked about the lack of elementary physical/chemical properties for chemical components here: |
Wikidata is a structured database and it's therefore easier to parse Wikipedia infoboxes.
Have a look for example to the list of entities including a SMILES code:
https://www.wikidata.org/wiki/Special:WhatLinksHere/Property:P233
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