docs: add TOX.md and relax the review rule to solo self-merge - #244
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Aroma and mouthfeel each have a canonical modality doc; the head family that most needs careful framing had none. docs/TOX.md covers the twelve Tox21 heads: why they differ from the flavor heads (wet-lab assay measurements vs documented percepts), why they are deliberately excluded from the substitute-match vector, why the Tox21 training molecules are NOT imported into the flavor universe, the per-assay CV-AUROC table (0.72-0.90), the featurization gotcha (bare 2048-bit Morgan, not the _feat block), where it surfaces, and the honest limits — assay activity is not toxicity. CONTRIBUTING: the documented "one approval, routed by CODEOWNERS" rule cannot be satisfied while the lead is the sole contributor (GitHub blocks self-approval and branch protection requires 0 approvals), so it now states self-merge on green CI, with a note to restore the approval requirement — in the doc AND in branch protection — as soon as a second contributor is active. Signed-off-by: Austin L. <86896075+rvnminers-A-and-N@users.noreply.github.com>
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Aroma and mouthfeel each have a canonical modality doc; the head family that most needs careful framing had none.
docs/TOX.mdcovers the twelve Tox21 heads — why they differ in kind from the flavor heads (wet-lab assay measurements, not documented percepts), why they are deliberately kept out of the substitute-match vector (you don't want reformulation swaps ranked by shared toxicity signal), why the Tox21 training molecules are not imported into the flavor universe (industrial/pharma compounds would pollute the map and search), the per-assay CV-AUROC table (0.719–0.900) with positives/n, the featurization gotcha (bare 2048-bit Morgan_fp, not the_featblock — mixing them raises a 2060-vs-2048 shape error), where it surfaces, and the honest limits. The framing throughout: assay activity is not toxicity — it flags for review, never clears.Also relaxes the review rule.
CONTRIBUTING.mdsaid "one approval required, routed by CODEOWNERS", but that can't be satisfied while the lead is the sole contributor — GitHub blocks approving your own PR, andmain's protection currently requires 0 approvals, so the doc described a rule nothing enforced. It now states self-merge on green CI, with an explicit note to restore the approval requirement in the doc and in branch protection together once a second contributor is active.Docs-only, no behavior change.
ruff check .clean and 25 unit tests pass.