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Qualify the saved 3PTB human scene through MolSysViewer

Aperta
  • Qualcosa non va?
#52 3 commenti 0 reazioni 0 assegnatari Vedi su GitHub

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Valutazione

Difficoltà
5/5
Tempo stimato
Più di una settimana
Idoneità per principianti
15/100
Tipo di issue
Funzionalità
Chiarezza
Specificata chiaramente
Stato di attività
Attiva
Stack tecnologico
python
Ambito
computer-graphics, testing

Direzione di ricerca

Read the saved 2026-10-20 native result and the retained producer/runtime at /tmp/dockingmt-human-20261020; track task resources under /tmp/dockingmt-3ptb-scene-20261023 and coordinate with #50. Build and inspect the bounded 3PTB scene through the public DockingMT/Viewer integration, preserving original result bytes and population. Done means the notebook records identities, digests, geometry and scoped checks, and the browser-visible scene and comparison controls are verified—or the exact artifact and browser limitation are recorded with a human verification route.

Scritto dal modello di indicizzazione a partire dal testo della issue.

Descrizione

component:molsysmt component:molsysviewer

What

Execute the agreed minimal human 3PTB scene from the saved 2026-10-20 native result: receptor, reference ligand, selected rank-1 pose, named ranking/score and actual search domain, in the original shared frame without alignment. The maintainer authorized this continuation after the pre-visualization pause at 46370b4.

Scope and ownership

Reuse public DockingMT/Viewer integration and public MolSysMT molecular operations. Do not rerun docking searches or silently change the previously qualified wheel/provider composition. General molecular capability gaps belong in MolSysMT; presentation/runtime gaps belong in MolSysViewer with linked consumer evidence. MolSysMT #390 has delivered template stereo transfer, but its new source is separate from the retained installed receiver's qualification. Broader molecular retirement remains #49; public distribution remains #30/#47.

Acceptance

  • Retain an executable human notebook, exact original-result/input digests, loaded runtime identities and explicit preparation/geometry scope.
  • Verify receptor/pose/reference identity, original coordinates, box dimensions/units, selected rank and named score/ranking. Preserve all original result bytes and population; no manual molecular file conversion, fitting or new search.
  • Exercise real provider scene construction and HTML export, plus targeted regressions for any implementation defect fixed here. Do not confuse a successful Python command/export with visible browser rendering.
  • Open and inspect the scene in a browser if available; verify visible objects and comparison controls. If the session cannot provide a browser, retain the concrete limitation, exact artifact and human verification route. C6 remains unaccepted until its observable requirements are verified.
  • Record scoped checks, evidence, unresolved provider needs and the next human decision in devguide and owning issues. No whole-Core, scientific accuracy or public admission claim follows from this bounded scene.

Resource ownership

Task resources will use /tmp/dockingmt-3ptb-scene-20261023, tracked with #50; retain the original /tmp/dockingmt-human-20261020 producer/runtime and required evidence unchanged. Review scene resources by 2026-10-30; no automatic deletion and no modification of shared environments or sibling worktrees.

Lingua principale
Python
Stelle
1
Fork
0
Merge medio
30m
PR unite (30g)
1

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