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app.py

@@ -8,6 +8,33 @@ from rdkit import Chem
 from rdkit.Chem import Draw
 from PIL import Image
 import io
+import pubchempy as pcp
+
+def name_node(smiles: str) -> (str):
+  '''
+    Queries Pubchem for the name of the molecule based on the smiles string.
+      Args:
+        smiles: the input smiles string
+      Returns:
+        names_list: the list of names of the molecules
+        name_string: a string of the tool results
+  '''
+  print("name tool")
+  print('===================================================')
+
+  name_string = ''
+  try:
+      res = pcp.get_compounds(smiles, "smiles")
+      name = res[0].iupac_name
+      name_string += f'{smiles}: IUPAC molecule name: {name}\n'
+      syn_list = pcp.get_synonyms(res[0].cid)
+      for alt_name in syn_list[0]['Synonym'][:5]:
+          name_string += f'{smiles}: alternative or common name: {alt_name}\n'
+  except:
+      name = "unknown"
+      name_string += f'{smiles}: Fail\n'
+
+  return name_string
 
 ckpt_path = hf_hub_download('yujieq/MolScribe', 'swin_base_char_aux_1m.pth')
 model = MolScribe(ckpt_path, device=torch.device('cpu'))
@@ -21,7 +48,10 @@ def make_smiles(img):
   filename = "chat_image.png"
   new_img_raw.save(filename)
   new_img = Image.open(filename)
-  return output['smiles'], new_img
+
+  smiles = output['smiles']
+  name_string = name_node(smiles)
+  return name_string, new_img
 
 demo = gr.Interface(
     fn = make_smiles,
@@ -30,4 +60,25 @@ demo = gr.Interface(
     title="MolScribe",
 )
     
-demo.launch(mcp_server=True)
+demo.launch(mcp_server=True)
+
+with gr.Blocks() as modrag:
+  top = gr.Markdown(
+      """
+      # Convert a molecule image to a SMILES string and name with MolScribe
+      - Black on white iamges work best
+      """)
+
+  with gr.Row():
+    inputs=gr.Image(type="filepath")
+    with gr.Column():
+       text_out = gr.Textbox(lines=2, label="SMILES")
+       img_out = gr.Image(label="New Image")
+
+  submit_button = gr.Button("Submit")
+  clear_button = gr.ClearButton("Clear")
+
+  submit_button.click(make_smiles, [inputs], [text_out, img_out])
+
+
+modrag.launch(mcp_server=True, share=True)

requirements.txt

@@ -2,4 +2,5 @@ git+https://github.com/thomas0809/MolScribe.git
 rdkit
 torch
 gradio
-pillow
+pillow
+pubchempy