Update app.py

app.py

@@ -79,8 +79,22 @@ def greet(name):
                     )
     sf_output = [tokenizer.decode(g, skip_special_tokens=True, clean_up_tokenization_spaces=True).replace(" ","") for g in molecules]
     sf_output = list(set(sf_output))
+    input_sm = sf_decode(input)
+    sm_output = [sf_decode(sf) for sf in sf_output]
+    
+    
+    
+    input_plogp = plogp(input_sm)
+    plogp_improve = [plogp(i)-input_plogp for i in sm_output]
+    
+    
+    sim = [sim(i,input_sm) for i in sm_output]
+    
+    candidate_selfies = {"candidates": sf_output, "improvement": plogp_improve, "sim": sim}
+    data = pd.DataFrame(candidate_selfies)
+    
+    return data[(data['improvement']> 0) & (data['sim']>0.4)]
 
-    return sf_output
   
     
 
@@ -94,5 +108,5 @@ examples = [
 
 
 
-iface = gr.Interface(fn=greet, inputs="text", outputs="text", title="Molecular Language Model as Multi-task Generator",examples=examples)
+iface = gr.Interface(fn=greet, inputs="text", outputs="dataframe", title="Molecular Language Model as Multi-task Generator",examples=examples)
 iface.launch()