Post #2598055
2025-11-02 05:14 UTC
@lysander07@sigmoid.social @fizise@sigmoid.social @enorouzi@sigmoid.social @joerg@sigmoid.social @NFDI4Chem@nfdi.social @DiTraRe@social.kit.edu one last thought, I assume you also have SMILES in the datasets (since you have InChIs too), check out the work by Ammar Ammar that uses CDK Depict to visualize SMILES as 2D in SPARQL result tables: https://edu.nl/tuppe
The column ?smilesDepict holds a SMILES value, but is automatically converted into a 2D depiction
Source code: https://github.com/ammar257ammar/Snorql-UI/commits/master/ (see 2022-03-13 patch)
Replies (1)
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@egonw@social.edu.nl 2025-11-02 05:18
@lysander07@sigmoid.social @fizise@sigmoid.social @enorouzi@sigmoid.social @joerg@sigmoid.social @NFDI4Chem@nfdi.social @DiTraRe@social.kit.edu oh, actually one more. I cannot find the copyright and license info for the data in the SPARQL endpoint. I see a MIT license in the GitHub repo (on the 200+ MB Turtle file), but that's not a data license. But if that is the intention (it's metadata, mostly), why not tag it as CCZero, which will make it nicely compatible with Wikidata?