emmo-repo/EMMO

Add chemical identifiers

Closed this issue · 6 comments

eibar-flores commented

Is it possible to add additional chemical identifiers? Some widely used are not yet supported by emmo.

  • SMILES (isA ChemicalNomenclature): http://opensmiles.org/opensmiles.html

  • InChI Key (isA IUPACNomenclature): a hashed version of the full InChI (using the SHA-256 algorithm, designed to allow for easy web searches of chemical compounds.

jesper-friis commented

Would it make sense to add two new annotation properties for them in the chemistry module?

eibar-flores commented

Would it make sense to add two new annotation properties for them in the chemistry module?

It is a possibility, yes. However, given InChI is already defined in EMMO, wouldn't it be confusing to define InChI Key and SMILES in a different module?

jesper-friis commented

I was thinking about the chemistry module in EMMO, the same module in which InChI is defined.

jesper-friis commented

Where you thinking about something like this: #275

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eibar-flores commented

Where you thinking about something like this: #275

Excellent, this works. Thanks for addressing it so quickly!

jesper-friis commented

We will review the PR in the EMMO dev. meeting on Thursday. Then it might be merged.