samples

app.py

@@ -93,11 +93,22 @@ def show_input(input_file):
     return output.IFRAME_TEMPLATE.format(html=html)
 
 
-def draw_sample(idx, output_files):
-    print(idx)
-    print(output_files)
-    print(output_files[0].name)
-    return
+def draw_sample(idx, out_files):
+    in_file = out_files[0]
+    in_sdf = in_file if isinstance(in_file, str) else in_file.name
+
+    out_file = out_files[idx + 1]
+    out_sdf = out_file if isinstance(out_file, str) else out_file.name
+
+    input_fragments_content = read_molecule_content(in_sdf)
+    generated_molecule_content = read_molecule_content(out_sdf)
+    html = output.SAMPLES_RENDERING_TEMPLATE.format(
+        fragments=input_fragments_content,
+        fragments_fmt='sdf',
+        molecule=generated_molecule_content,
+        molecule_fmt='sdf',
+    )
+    return output.IFRAME_TEMPLATE.format(html=html)
 
 
 def generate(input_file):
@@ -162,17 +173,8 @@ def generate(input_file):
         out_files.append(out_sdf)
     print('Converted to SDF')
 
-    out_sdf = f'results/output_1_{name}_.sdf'
-    input_fragments_content = read_molecule_content(inp_sdf)
-    generated_molecule_content = read_molecule_content(out_sdf)
-    html = output.SAMPLES_RENDERING_TEMPLATE.format(
-        fragments=input_fragments_content,
-        fragments_fmt='sdf',
-        molecule=generated_molecule_content,
-        molecule_fmt='sdf',
-    )
     return [
-        output.IFRAME_TEMPLATE.format(html=html),
+        draw_sample(0, out_files),
         [inp_sdf] + out_files,
         gr.Radio.update(visible=True)
     ]
@@ -200,8 +202,7 @@ with demo:
                 output_files = gr.File(file_count='multiple', label='Output Files')
             with gr.Column():
                 gr.Markdown('## Visualization')
-                gr.Markdown('Below you will see input and output molecules')
-                visualization = gr.HTML()
+                # gr.Markdown('Below you will see input and output molecules')
                 samples = gr.Radio(
                     choices=['Sample 1', 'Sample 2', 'Sample 3', 'Sample 4', 'Sample 5'],
                     value='Sample 1',
@@ -210,6 +211,7 @@ with demo:
                     visible=False,
                     interactive=True,
                 )
+                visualization = gr.HTML()
 
     input_file.change(
         fn=show_input,
@@ -229,7 +231,7 @@ with demo:
     samples.change(
         fn=draw_sample,
         inputs=[samples, output_files],
-        outputs=[],
+        outputs=[visualization],
     )
 
 demo.launch(server_name=args.ip)