top100 gap-fill: 43 no_pose molecules from provided CSV features

top100 recovery: add ligand S_* for 3 recovered guests (softened dock + multiseed embed)

top100: add 85 ligand-only S_* score rows for docked candidates

Rebuild w/ QM9: 429,140 guests, identity (name/smiles/source) + 9 scores

Rebuild from full GEOM pool (301,573 guests, Group-1 no-dock scores)

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