Proposal for adding structural information #81
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pabinz
approved these changes
Nov 5, 2025
pabinz
approved these changes
Nov 5, 2025
pabinz
approved these changes
Nov 5, 2025
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This draft PR adds the following:
xreftypeSMILESfor adding residue structuressynonymtypedef:ChEBI-accession "Related structure in ChEBI" RELATEDThe latter would be used when ChEBI has a related structure (for instance the amino acid), but not the exact structure (for instance the residue). An example would be MOD:00078 which has no exact structure in ChEBI, but does have ChEBI:28229.
Structures are always with dummy atoms
*representing the backbone connections, as previously discussed during the weekly meetings.I would also like to add CI functionality to validate structures, formulas, masses, etc.