update

app.py

@@ -50,7 +50,8 @@ def run_inference(
     # ToDo: Add progress bar for multiple smiles
     results = []
     for smi in tqdm(smiles, total=len(smiles)):
-        result = submission(
+        result = {}
+        output = submission(
             drug={"smiles": smi},
             workspace_id="emulated_workspace_id",
             task_id="emulated_task_id",
@@ -58,17 +59,17 @@ def run_inference(
             omics_file=omic_path,
         )
         # For the moment no attention analysis
-        result.pop("gene_attention")
-        result.pop("smiles_attention", None)
-        result.pop("IC50")
+        output.pop("gene_attention")
+        output.pop("smiles_attention", None)
+        output.pop("IC50")
 
-        results[f"IC50_{smi}"] = result["log_micromolar_IC50"].squeeze().round(3)
-        results[f"IC50_{smi}"].shape
+        result[f"IC50_{smi}"] = output["log_micromolar_IC50"].squeeze().round(3)
+        result[f"IC50_{smi}"].shape
         if confidence:
-            results[f"aleatoric_confidence_{smi}"] = (
+            result[f"aleatoric_confidence_{smi}"] = (
                 result["aleatoric_confidence"].squeeze().round(3)
             )
-            results[f"epistemic_confidence_{smi}"] = (
+            result[f"epistemic_confidence_{smi}"] = (
                 result["aleatoric_confidence"].squeeze().round(3)
             )
         results.append(result)