compchem-validators

Compchem validators (guard the OUTPUT of a compchem run)

compchem-preflight and [[structure-based-screening]] get you a docked, rescored pose. Nothing then checks whether that pose is physically real or whether the expensive tier was worth spending. This skill is the output-side quality layer — the domain expression of the owner's quality-no-faking creed.

Core principle: a good docking score is not evidence of a good pose. Glide/Vina will happily rank a ligand with overlapping atoms, snapped bonds, or a strained ring. Before any "docking done / ΔG = … / MD converged" claim is treated as done, it should carry a validity artifact — a PoseBusters pass, a redock RMSD, or an MD-convergence check.

Evidence: MASTER-DECISION-QUEUE E.4 (PoseBusters · Uni-Dock · Boltz-2 · MACE-OFF · OpenFE · REINVENT 4 · PLINDER · TxAgent pattern) and COUNCIL-VERDICT C5 (shadow-mode discipline) / C1.5 (domain gates are project-scoped, off-by-default globally).

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What ships here (two runnable helpers + a map)

File	What it does	Runs without heavy deps?
posebusters.py	check_pose / check_poses pose validity + compchem_claim_advisory shadow claim-gate	Yes — real PoseBusters when installed, else a coarse geometry floor; the claim-gate is pure-Python
prefilters.py	prefilter_rank / prefilter_by_percentile cheap-tier gating + estimate_savings funnel economics + STAGE_MCP_ROUTES	Yes — pure-Python + numpy

1. Pose validity — posebusters.py

2. The SHADOW claim-gate — compchem_claim_advisory

3. Cheap-tier prefilter — prefilters.py

4. The open-weights compute arm (the map — rides existing MCPs)

Consumption notes (read before importing)

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