CNN-based rescoring of DiffDock binding poses using GNINA. Accepts the full DiffDock JSON response and re-ranks poses by three scores. Score interpretation: minimizedAffinity (kcal/mol): more negative ...
DATA_FILE = BASE_DIR / "data" / "social_vulnerability_risk_distribution_panel.csv" "baseline": Scenario("baseline", 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ...
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