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feat(demo): structures + names on substitution; capability notes - #65

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rvnminers-A-and-N merged 1 commit into
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feat/demo-substitution-structures-names
Jun 30, 2026
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rvnminers-A-and-N merged 1 commit into
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feat/demo-substitution-structures-names

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Per the demo feedback.

  • Substitution candidates now show a 2D structure thumbnail and the molecule's name (PubChem Title, cached/best-effort) next to SMILES + known tastes + % match. app.py enriches each neighbor via reusable _svg() + _name() helpers.
  • Footnote notes (so they're visible on the web interface): trained heads are for organic molecules (carbon-free → out-of-domain); tox-assay flags are indicative caution-only; quantitative dosing/odor-activity needs threshold tables (licensed/customer) so it stays qualitative here.

Verified live: menthol → menthyl lactate + WS-3-type cooling amides, all with structures + names; main-molecule structure renders (libXrender now installed on the box).

…tox notes

- Substitution candidates now show a 2D structure thumbnail and the molecule's name
  (PubChem Title, cached/best-effort) alongside SMILES + known tastes + % match —
  app.py enriches each neighbor via reusable _svg() + _name() helpers; the workbench
  renders thumbnail | name/SMILES/tastes | % match.
- Footnote notes (web interface): the trained heads are for ORGANIC molecules
  (carbon-free flagged out-of-domain); tox-assay flags are indicative caution-only;
  quantitative dosing/odor-activity needs threshold tables (licensed/customer), so it
  stays qualitative here.

Signed-off-by: Austin L. <86896075+rvnminers-A-and-N@users.noreply.github.com>
@rvnminers-A-and-N
rvnminers-A-and-N merged commit f1a19a6 into main Jun 30, 2026
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@rvnminers-A-and-N
rvnminers-A-and-N deleted the feat/demo-substitution-structures-names branch June 30, 2026 17:47
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