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Rockman6 / CellSim-3D-Multicellular-Biology-Drug-Testing-Simulator Public

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Fix scrambled-molecule docking bug + populate Layer 1.7 blind validation#11

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Rockman6 wants to merge 5 commits into

mainRockman6/CellSim-3D-Multicellular-Biology-Drug-Testing-Simulator:mainfrom

fix/dock-pose-reconstructionRockman6/CellSim-3D-Multicellular-Biology-Drug-Testing-Simulator:fix/dock-pose-reconstructionCopy head branch name to clipboard

Conversation Commits5 (5)Checks Files changed

Open

Fix scrambled-molecule docking bug + populate Layer 1.7 blind validation#11
Rockman6 wants to merge 5 commits into
mainfrom
fix/dock-pose-reconstruction

Commits

Commits on Jul 11, 2026

dock: reconstruct docked poses via Meeko reverse — fixes scrambled-molecule bug
Rockman6
committed
bench/1.7: blind pose-recovery + PoseBusters validation harness + first results
Rockman6
committed
dock: robust crystal-RMSD (one-copy + MCS) — all blind entries now score
Rockman6
committed

Commits on Jul 13, 2026

bench/1.7: centre the docking box on ONE ligand copy (multi-copy crystals)
Rockman6
committed
docs: correct docking pose-recovery numbers (were computed on scrambled mols)
Rockman6
committed

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