Fixed implementation

app.py

@@ -334,23 +334,25 @@ class DrugTargetInteractionApp:
 # Initialize the app
 app = DrugTargetInteractionApp()
 
-def smiles_preprocessing(drug_smiles):
+def smiles_preprocessing(drug_smiles, remove_dupl):
     drugs = drug_smiles.strip().split("\n")
     
     # Remove molecule duplicates in O(n) while preserving the order
-    seen = set()
-    sorted_drugs = []
+    if remove_dupl:
+        seen = set()
+        sorted_drugs = []
 
-    kept = 0
-    
-    for x in drugs:
-        if x not in seen:
-            seen.add(x)
-            sorted_drugs.append(x)
-            kept += 1
+        kept = 0
+        
+        for x in drugs:
+            if x not in seen:
+                seen.add(x)
+                sorted_drugs.append(x)
+                kept += 1
 
-    logger.info(f"{kept-len(drugs)} duplicate smiles removed!")
-    return sorted_drugs    
+        logger.info(f"{kept-len(drugs)} duplicate smiles removed!")
+        return sorted_drugs
+    return drugs    
 
 def predict_wrapper(target_seq, drug_smiles, remove_dups):
     """Wrapper function for Gradio interface"""
@@ -417,7 +419,7 @@ with gr.Blocks(title="Drug-Target Interaction Predictor", theme=gr.themes.Soft()
                 
                 remove_dups_checkbox = gr.Checkbox(
                     label="Remove duplicate SMILES",
-                    value=True
+                    value=False
                 )  
 
                 with gr.Row():