Proposal for adding structural information#81
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RalfG wants to merge 8 commits into
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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
…proposal-structural-info
PSI-MOD.obo has used CRLF line endings since its initial import from SourceForge CVS. Commit 3b23832 accidentally converted the file to LF (likely via editor autocrlf normalization), causing the entire file to appear changed in PR diffs. - Add .gitattributes with `* text=auto eol=lf` as the default. - Mark PSI-MOD.obo as `-text` to preserve its historical CRLF endings and prevent future accidental conversions. - Renormalize PSI-MOD.obo to restore CRLF in git storage.
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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.