feat: collapse a mixture into a single equivalent molecule - #231
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The inverse of a recipe: average a blend's component taste+aroma PROFILE vectors, dose-weighted by each ingredient's ppm, into one target profile, then find the single molecules whose own profile is closest — one molecule that tastes and smells like the whole blend. Reuses the profile index from #213. Validated: a 3:1:1 vanilla-dominant blend (vanillin weighted 3x by dose, plus 1 part each cinnamaldehyde + citral) collapses to ethyl vanillin (0.86 profile match), then anisaldehyde / coniferaldehyde (spicy+vanilla) — chemically sensible: the heavy vanillin dose pulls the blend profile toward vanilla, so the closest single molecule is the stronger vanilla. Wired across surfaces: predict.mixture_to_molecule, POST /api/mixture_to_molecule, the Formulation Studio ('equivalent single molecule' section under the analysis, click-to-open), MCP tool mixture_to_molecule, skill 'collapse' command. 24 unit tests pass (2 new). Closes #228. Signed-off-by: Austin L. <86896075+rvnminers-A-and-N@users.noreply.github.com>
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Closes #228. The inverse of a recipe: dose-weighted mean of a blend's taste+aroma profiles → the single molecule whose own profile is closest. A 3:1:1 vanilla-dominant blend collapses to ethyl vanillin (0.86). Wired across predict/API/Formulation Studio/MCP/skill. 24 unit tests pass.