radio

app.py

@@ -113,7 +113,6 @@ def generate(input_file):
         molecule = Chem.RemoveAllHs(molecule)
         name = '.'.join(path.split('/')[-1].split('.')[:-1])
         inp_sdf = f'results/input_{name}.sdf'
-        inp_xyz = f'results/input_{name}.xyz'
     except Exception as e:
         return f'Could not read the molecule: {e}'
 
@@ -122,7 +121,6 @@ def generate(input_file):
 
     with Chem.SDWriter(inp_sdf) as w:
         w.write(molecule)
-    Chem.MolToXYZFile(molecule, inp_xyz)
 
     positions, one_hot, charges = parse_molecule(molecule, is_geom=True)
     anchors = np.zeros_like(charges)
@@ -203,6 +201,7 @@ 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()
                 samples = gr.Radio(interactive=True, type='index', label='Samples')
 
@@ -211,16 +210,16 @@ with demo:
         inputs=[input_file],
         outputs=[visualization],
     )
-    button.click(
-        fn=generate,
-        inputs=[input_file],
-        outputs=[visualization, output_files, samples],
-    )
     examples.click(
         fn=lambda idx: [f'examples/example_{idx+1}.sdf', show_input(f'examples/example_{idx+1}.sdf')],
         inputs=[examples],
         outputs=[input_file, visualization]
     )
+    button.click(
+        fn=generate,
+        inputs=[input_file],
+        outputs=[visualization, output_files, samples],
+    )
     samples.change(
         fn=draw_sample,
         inputs=[samples, output_files],