update visible state

app.py

@@ -3,15 +3,6 @@ import gradio as gr
 from rdkit import Chem
 from rdkit.Chem import Draw
 import os
-import spaces
-import torch
-try:
-    print(f"Is CUDA available: {torch.cuda.is_available()}")
-    # True
-    print(f"CUDA device: {torch.cuda.get_device_name(torch.cuda.current_device())}")
-    # Tesla T4
-except:
-    print("No GPU found!")
 
 
 def remove_atom_mapping_and_isotopes(smiles):
@@ -129,7 +120,7 @@ def retrosynthesis(reactant, prompt):
 
     return reactseq_list, reactants, reactant_images
 
-prompt_output = gr.Textbox(label="Prompt", interactive=False, visible=True)  # 确保visible=True
+prompt_output = gr.Textbox(label="Prompt", interactive=False, visible=True) 
 
 def secondary_interface(smiles, atom1_idx, atom2_idx, operation, progress=gr.Progress()):
     try:
@@ -137,19 +128,17 @@ def secondary_interface(smiles, atom1_idx, atom2_idx, operation, progress=gr.Pro
         
         if prompt:
             reactseq_list, reactant_smiles, reactant_images = retrosynthesis(smiles, prompt)
-            output_components = [gr.update(value=prompt)]  # prompt_output
+            output_components = [gr.update(value=prompt)] 
 
-            # Add the reactant SMILES and images
             for i in range(len(reactant_smiles)):
-                output_components.append(gr.update(value=reactseq_list[i], visible=True))
-                output_components.append(gr.update(value=reactant_smiles[i], visible=True))
-                output_components.append(gr.update(value=reactant_images[i], visible=True))
-
-            # Fill remaining hidden outputs
-            for j in range(len(reactant_smiles), 10):
-                output_components.append(gr.update(visible=False))
-                output_components.append(gr.update(visible=False))
-                output_components.append(gr.update(visible=False))
+                if reactant_smiles[i] != "":
+                    output_components.append(gr.update(value=reactseq_list[i], visible=True))
+                    output_components.append(gr.update(value=reactant_smiles[i], visible=True))
+                    output_components.append(gr.update(value=reactant_images[i], visible=True))
+                else:
+                    output_components.append(gr.update(visible=False))
+                    output_components.append(gr.update(visible=False))
+                    output_components.append(gr.update(visible=False))
 
             output_components.append(gr.update(visible=False))  # error_output
             return output_components
@@ -161,6 +150,7 @@ def secondary_interface(smiles, atom1_idx, atom2_idx, operation, progress=gr.Pro
         return [gr.update(visible=False)] * 31 + [gr.update(visible=True, value=str(e))]
 
 
+
 def clear_interface():
     return (
         gr.update(value=None),  # img_output
@@ -186,7 +176,7 @@ with gr.Blocks() as interface:
     gr.Markdown("The operation can be one of the following: break this bond, change this bond to single bond, change this bond to double bond, change this bond to triple bond.")
     gr.Markdown("The molecule image and SMILES with atom mapping will be displayed.")
     gr.Markdown("After you input the operation, the prompt will be displayed.")
-    gr.Markdown("The reactants SMILES and images will be displayed after the retrosynthesis with **default** ranking.")
+    gr.Markdown("The reactants SMILES and images will be displayed after the retrosynthesis with **default** ranking, with the invalid ones deleted.")
     
     smiles_input = gr.Textbox(placeholder="Please input your SMILES string", label="SMILES input")
     submit_smiles_button = gr.Button("Submit SMILES")
@@ -211,7 +201,6 @@ with gr.Blocks() as interface:
 
     error_output = gr.Textbox(label="Error Message", interactive=False, visible=False)
     
-    # 添加清除按钮
     clear_button = gr.Button("Clear")
 
     submit_smiles_button.click(main_interface, inputs=[smiles_input], outputs=[img_output, smiles_output, secondary_inputs, secondary_inputs, error_output])
@@ -221,7 +210,6 @@ with gr.Blocks() as interface:
         outputs=[prompt_output] + result_row + [error_output]
     )
     
-    # 清除按钮的事件处理
     clear_button.click(
         clear_interface, 
         inputs=[], 

tmp_data/src.txt

@@ -1 +1 @@
-N # C C 1 = C C = C ( C ( C ( O ) C ! C 2 = C C = C ( F ) C = C 2 ) N 2 C = N C = N 2 ) C = C 1
+C [ S i ] ( C ) ( ! C 1 = C C = C C = C 1 ) C 1 = C C = C C = C 1

tmp_data/tgt.txt

@@ -1,10 +1,10 @@
-N # C C 1 = C C = C ( C ( C ( O ) C ! C 2 = C C = C ( F ) C = C 2 ) N 2 C = N C = N 2 ) C = C 1 < [ I : 1 ] > < O [ B : 1 ] O >
-N # C C 1 = C C = C ( C ( C ( O ) C ! C 2 = C C = C ( F ) C = C 2 ) N 2 C = N C = N 2 ) C = C 1 < [ B r : 1 ] > < O [ B : 1 ] O >
-N # C C 1 = C C = C ( C ( C ( O ) C ! C 2 = C C = C ( F ) C = C 2 ) N 2 C = N C = N 2 ) C = C 1 < [ I : 1 ] > < [ I : 1 ] >
-N # C C 1 = C C = C ( C ( C ( O ) C ! C 2 = C C = C ( F ) C = C 2 ) N 2 C = N C = N 2 ) C = C 1 < [ C l : 1 ] > < O [ B : 1 ] O >
-N # C C 1 = C C = C ( C ( C ( O ) C ! C 2 = C C = C ( F ) C = C 2 ) N 2 C = N C = N 2 ) C = C 1 < [ C l : 1 ] > < [ I : 1 ] >
-N # C C 1 = C C = C ( C ( C ( O ) C ! C 2 = C C = C ( F ) C = C 2 ) N 2 C = N C = N 2 ) C = C 1 < [ B r : 1 ] > < [ I : 1 ] >
-N # C C 1 = C C = C ( C ( C ( O ) C ! C 2 = C C = C ( F ) C = C 2 ) N 2 C = N C = N 2 ) C = C 1 < [ I : 1 ] > < [ M g + : 1 ] >
-N # C C 1 = C C = C ( C ( C ( O ) C ! C 2 = C C = C ( F ) C = C 2 ) N 2 C = N C = N 2 ) C = C 1 < [ I : 1 ] > < [ B r : 1 ] >
-N # C C 1 = C C = C ( C ( C ( O ) C ! C 2 = C C = C ( F ) C = C 2 ) N 2 C = N C = N 2 ) C = C 1 < [ B r : 1 ] > < O [ B : 1 ] C >
-N # C C 1 = C C = C ( C ( C ( O ) C ! C 2 = C C = C ( F ) C = C 2 ) N 2 C = N C = N 2 ) C = C 1 < [ B r : 1 ] > < O [ B : 1 ] O : 1 >
+C [ S i ] ( C ) ( ! C 1 = C C = C C = C 1 ) C 1 = C C = C C = C 1 < [ C l : 1 ] > < - 1 >
+C [ S i ] ( C ) ( ! C 1 = C C = C C = C 1 ) C 1 = C C = C C = C 1 < - 1 > < [ I : 1 ] >
+C [ S i ] ( C ) ( ! C 1 = C C = C C = C 1 ) C 1 = C C = C C = C 1 < [ C l : 1 ] > < >
+C [ S i ] ( C ) ( ! C 1 = C C = C C = C 1 ) C 1 = C C = C C = C 1 < - 1 > < [ B r : 1 ] >
+C [ S i ] ( C ) ( ! C 1 = C C = C C = C 1 ) C 1 = C C = C C = C 1 < [ C l : 1 ] > < [ B r : 1 ] >
+C [ S i ] ( C ) ( ! C 1 = C C = C C = C 1 ) C 1 = C C = C C = C 1 < [ C l : 1 ] > < [ I : 1 ] >
+C [ S i ] ( C ) ( ! C 1 = C C = C C = C 1 ) C 1 = C C = C C = C 1 < [ B r : 1 ] > < - 1 >
+C [ S i ] ( C ) ( ! C 1 = C C = C C = C 1 ) C 1 = C C = C C = C 1 < > < [ B r : 1 ] >
+C [ S i ] ( C ) ( ! C 1 = C C = C C = C 1 ) C 1 = C C = C C = C 1 < [ C l : 1 ] > < - 1 , [ I : 1 ] >
+C [ S i ] ( C ) ( ! C 1 = C C = C C = C 1 ) C 1 = C C = C C = C 1 < C [ S i : 1 ] ( C ) C > < >