feat(demo): mixture per-ingredient reads + single-molecule taste-palette match (#71)

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>

Author: rvnminers-A-and-N

training/app.py

@@ -125,9 +125,33 @@ class MixtureQuery(BaseModel):
 
 @app.post("/api/mixture")
 def api_mixture(m: MixtureQuery):
-    """Documented dangerous-mixture screen over 2..n ingredients (predict.check_mixture)."""
+    """Per-ingredient reads + documented-hazard screen + a single-molecule palette match."""
     smis = [s for s in (_resolve(x) for x in m.ingredients) if s]
-    return P.check_mixture(smis, m.processes)
+    out = P.check_mixture(smis, m.processes)
+    reads, palette = [], set()
+    for s in smis:
+        r = P.predict(s)
+        tp = r.get("taste_profile", [])
+        tastes = [t for t in ("sweet", "bitter", "umami") if isinstance(r.get(t), (int, float)) and r[t] >= 0.5]
+        if r.get("sour"):
+            tastes.append("sour")
+        if r.get("salty") is True:
+            tastes.append("salty")
+        for t in (r.get("known_tastes") or []):
+            if t not in tastes:
+                tastes.append(t)
+        palette.update(tastes)
+        reads.append({"smiles": r["smiles"], "name": _names(s)[0], "svg": _svg(s, 110, 80),
+                      "top_taste": tp[0]["taste"] if tp else None, "tastes": tastes,
+                      "gras": r["safety"]["gras_status"], "alerts": r["safety"]["structural_alerts"],
+                      "tox_flags": r["safety"]["tox_screen"].get("flags", []) if r["applicability"]["in_domain"] else []})
+    pal = P.palette_match(sorted(palette), k=5)
+    for mt in pal.get("matches", []):
+        mt["svg"] = _svg(mt["smiles"], 110, 80)
+        mt["name"] = _names(mt["smiles"])[0]
+    out["ingredients"] = reads
+    out["palette"] = pal
+    return out
 
 
 def _load_suggest():

training/predict.py

@@ -710,6 +710,31 @@ def substitute(smiles: str, k: int = 8, min_similarity: float = 0.0) -> dict:
             "basis": "Tanimoto / Morgan r2 2048-bit over labeled molecules"}
 
 
+def palette_match(tastes, k=5):
+    """Single molecules whose KNOWN taste-label set best matches a target taste set
+    (Jaccard over sweet/bitter/umami/sour/salty). NOT a blend-perception model — a
+    label-set similarity over the labeled molecules, for the 'one molecule like this
+    mixture' view. A blend's actual palette isn't the union of its parts (suppression /
+    synergy); this is an honest structural-label approximation."""
+    if _SUB_INDEX is None:
+        _build_sub_index()
+    _, smis, tlist = _SUB_INDEX
+    target = set(tastes)
+    if not target or not smis:
+        return {"target": sorted(target), "matches": []}
+    scored = []
+    for smi, ts in zip(smis, tlist):
+        s = set(ts)
+        if not s:
+            continue
+        j = len(target & s) / len(target | s)
+        if j > 0:
+            scored.append((j, smi, sorted(s)))
+    scored.sort(key=lambda e: -e[0])
+    return {"target": sorted(target),
+            "matches": [{"smiles": sm, "tastes": ts, "match": round(j, 2)} for j, sm, ts in scored[:k]]}
+
+
 def predict(smiles: str, include_aroma: bool = False) -> dict:
     mol = Chem.MolFromSmiles(smiles)
     if mol is None:

training/workbench.html

@@ -93,6 +93,9 @@
   .mix-btn{font-family:var(--ui);font-weight:600;font-size:14px;padding:9px 18px;border:none;border-radius:8px;background:var(--accent);color:#fff;cursor:pointer}
   .mix-btn:disabled{opacity:.5}
   #mixResults{margin-top:14px}
+  .mix-ings{display:flex;flex-direction:column;gap:6px;margin-bottom:8px}
+  .mix-ing{display:flex;gap:10px;align-items:center;padding:8px;border:1px solid var(--line);border-radius:8px;background:var(--surface)}
+  .mix-ing:hover{background:var(--accent-soft)}
   .hazard{border:1px solid #E7C4B8;background:#FBEDE9;color:#8A3A22;border-radius:8px;padding:10px 13px;margin-bottom:8px;font-size:13px;line-height:1.5}
   .hazard.cond{border-color:#E8D38A;background:#FFF6E6;color:#7A5A12}
   .suggest-dd{position:absolute;z-index:60;background:var(--panel);border:1px solid var(--line);border-radius:9px;box-shadow:0 8px 24px #00000022;max-height:340px;overflow:auto}
@@ -396,18 +399,42 @@ <h2>Aroma</h2>
   ['results','behaviorCard','aromaCard','footnote','err'].forEach(id=>$(id).style.display='none');
   if(on && !$('mixRows').children.length){ mixAddRow(); mixAddRow(); }
 });
+$('mixResults').addEventListener('click', e=>{
+  const card=e.target.closest('.mix-ing[data-smi]');
+  if(card && card.dataset.smi){ $('mixToggle').checked=false; $('mixToggle').dispatchEvent(new Event('change')); q.value=card.dataset.smi; window.scrollTo({top:0,behavior:'smooth'}); run(); }
+});
 $('mixCheck').addEventListener('click', async ()=>{
   const ings=[...$('mixRows').querySelectorAll('input')].map(i=>i.value.trim()).filter(Boolean);
   const procs=[...document.querySelectorAll('.proc:checked')].map(c=>c.value);
   if(ings.length<2){ $('mixResults').innerHTML='<div class="empty">Add at least two ingredients.</div>'; return; }
   $('mixCheck').disabled=true; $('mixCheck').textContent='Checking…';
   try{
     const r=await post('/api/mixture',{ingredients:ings, processes:procs});
-    const A=r.active_hazards||[], C=r.conditional_hazards||[];
     let html='';
-    if(!A.length && !C.length) html='<div class="empty">No documented hazards for these ingredients/processes. (Absence of a flag is not a safety clearance.)</div>';
+    const ing=r.ingredients||[];
+    if(ing.length){
+      html+='<div class="bsub">Ingredients (read individually)</div><div class="mix-ings">'+ing.map(it=>`
+        <div class="mix-ing">
+          <div class="nb-struct">${it.svg||''}</div>
+          <div class="nb-info"><div class="nb-name">${it.name||it.smiles}</div>
+            <div class="kt">${(it.tastes||[]).join(' · ')||'—'}${(it.gras||'').indexOf('in GRAS')===0?' · GRAS':''}</div>
+            ${((it.alerts||[]).length||(it.tox_flags||[]).length)?`<div class="kt" style="color:#8A3A22">⚠ ${[...(it.alerts||[]),...(it.tox_flags||[]).map(f=>'tox:'+f)].join(', ')}</div>`:''}
+          </div></div>`).join('')+'</div>';
+    }
+    const A=r.active_hazards||[], C=r.conditional_hazards||[];
+    html+='<div class="bsub">Documented mixture hazards</div>';
+    if(!A.length && !C.length) html+='<div class="empty">None documented for these ingredients/processes. (Not a safety clearance.)</div>';
     A.forEach(h=>html+=`<div class="hazard">⚠ <b>${h.possible_product}</b> — from ${h.precursors.join(' + ')}. ${h.note}</div>`);
     C.forEach(h=>html+=`<div class="hazard cond">○ <b>${h.possible_product}</b> — from ${h.precursors.join(' + ')}; <b>would form with</b>: ${(h.requires_process||[]).join(', ')}. ${h.note}</div>`);
+    const pal=r.palette||{}, M=pal.matches||[];
+    if(M.length){
+      html+=`<div class="bsub">Single molecules with a similar taste palette (${(pal.target||[]).join(' · ')||'—'})</div><div class="mix-ings">`+M.map(it=>`
+        <div class="mix-ing" data-smi="${it.smiles}" style="cursor:pointer" title="Click to analyze">
+          <div class="nb-struct">${it.svg||''}</div>
+          <div class="nb-info"><div class="nb-name">${it.name||it.smiles}</div><div class="kt">${(it.tastes||[]).join(' · ')}</div></div>
+          <div class="sim">${Math.round(it.match*100)}% match</div></div>`).join('')+'</div>';
+    }
+    html+='<div class="empty" style="font-size:12px">Each ingredient is read individually and screened for documented hazards. How the blend actually <i>tastes</i> together (suppression / synergy) needs your formulation data — not predictable from public data.</div>';
     $('mixResults').innerHTML=html;
   }catch(e){ $('mixResults').innerHTML='<div class="err">'+e.message+'</div>'; }
   finally{ $('mixCheck').disabled=false; $('mixCheck').textContent='Check mixture'; }