InChI: recommend standard InChI

HUPO-PSI / mzTab

mzTab Reporting MS-based Proteomics and Metabolomics Results

https://hupo-psi.github.io/mzTab

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InChI: recommend standard InChI #174

Open sneumann opened 5 years ago

sneumann commented 5 years ago

Currently we don't specify which InChI flavor should be provided in 6.5.6. inchi http://hupo-psi.github.io/mzTab/2_0-metabolomics-draft/mzTab_format_specification_2_0-M_draft.html#small-molecule-evidence-sme-section I talked to people from Recon, and it was suggested to suggest/prescribe InChI=1S/...

nilshoffmann commented 5 years ago

Same holds for SMILES. We may have intentionally left the particular flavor undefined, but the list is rather long: https://cdk.github.io/cdk/2.0/docs/api/index.html?org/openscience/cdk/smiles/SmiFlavor.html

Absolute, Canonical, Generic, CXSmiles and either InChILabelling or Universal (the latter for InCHI compatibility) seem to be the most appropriate ones. Any thoughts on that?