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InChI: recommend standard InChI #174

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sneumann opened this issue Sep 18, 2018 · 1 comment
Open

InChI: recommend standard InChI #174

sneumann opened this issue Sep 18, 2018 · 1 comment
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metabolomics-part

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@sneumann
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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
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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?

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@sneumann @nilshoffmann