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strong_docking_baseline

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simonduerr commited on Nov 8, 2024

Commit

98054e8

verified ·

1 Parent(s): 47dc822

Update inference_app.py

Files changed (1) hide show

inference_app.py CHANGED Viewed

@@ -117,7 +117,7 @@ def run_docking(protein, ligand):
     gnina_order = poses.sort_values("CNNscore", ascending=False).reset_index(drop=True)
     PandasTools.WriteSDF(
         gnina_order,
-         ligand.replace(".sdf","_multiple_confs_poses.sdf")
         properties=list(poses.columns),
     )
     return poses["CNNscore"]

     gnina_order = poses.sort_values("CNNscore", ascending=False).reset_index(drop=True)
     PandasTools.WriteSDF(
         gnina_order,
+        ligand.replace(".sdf","_multiple_confs_poses.sdf"),
         properties=list(poses.columns),
     )
     return poses["CNNscore"]