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nf-osi / nf-metadata-dictionary

Versioned releases of the NF metadata dictionary.
https://nf-osi.github.io/nf-metadata-dictionary/
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chemicalStructure #26

Open anngvu opened 2 years ago

anngvu commented 2 years ago

This concept is currently being used out in the wild but is not found in the schema. It seems sufficiently useful, and no term of same meaning already exists in schema.

Recommendation: add concept to schema

allaway commented 2 years ago

I would suggest that we restrict this to standard InChI structures (e.g. those that start with InChI=1S/...). My recollection is that many of the annotations have SMILES codes instead of InChI. I have some conversion functions that could be adapted to convert SMILES -> InChI here...may be of use? :) https://github.com/nf-osi/dtexbuilder/blob/main/R/conversion_utils.R

anngvu commented 2 years ago

syn11614200 is the only project that has this annotation. Will look into conversion.