feat(demo): mixture per-ingredient reads + taste-palette match - #71
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…tte match
Mixture mode now shows, in addition to the documented-hazard screen:
- each INGREDIENT read individually (structure + name + tastes + GRAS + any
structural-alert/tox flags);
- SINGLE MOLECULES with a similar taste palette to the blend — predict.palette_match()
unions the ingredients' tastes and finds labeled molecules whose known taste-label
set best matches (Jaccard), each clickable to analyze. Framed honestly: a blend's
real palette isn't the union of its parts (suppression/synergy needs their data) —
this is a structural-label approximation.
Verified: glucose + caffeine -> ingredients [Hexose sweet/bitter, Caffeine bitter];
palette {sweet,bitter} -> isoleucine / a flavanone / ... at 100% label match.
Signed-off-by: Austin L. <86896075+rvnminers-A-and-N@users.noreply.github.com>
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The last two mixture asks.
Per-ingredient reads
Mixture mode now shows each ingredient read individually — structure + name + tastes + GRAS + any structural-alert/tox flags — above the hazard screen.
Single-molecule palette match
predict.palette_match()unions the ingredients' tastes and finds single labeled molecules whose known taste-label set best matches (Jaccard), each clickable to analyze. Honestly framed: a blend's real palette ≠ the union of its parts (suppression/synergy needs the customer's formulation data) — this is a structural-label approximation.Verified: glucose + caffeine → ingredients [Hexose sweet/bitter, Caffeine bitter]; palette {sweet, bitter} → isoleucine / a flavanone / … at 100% match. 22 tests pass.