Update app.py

app.py

@@ -25,7 +25,7 @@ import torch
 from torch.utils.data import DataLoader
 
 import selfies
-from rdkit import Chem
+# from rdkit import Chem
 
 import matplotlib
 matplotlib.use("Agg")
@@ -91,17 +91,28 @@ def simple_seq_from_structure(path: str) -> str:
     return "".join(three2one.get(res.get_resname().upper(), "X") for res in chain)
 
 
+# def smiles_to_selfies(smiles_text: str) -> Optional[str]:
+#     """Validate and convert SMILES to SELFIES; return None if invalid."""
+#     try:
+#         mol = Chem.MolFromSmiles(smiles_text)
+#         if mol is None:
+#             return None
+#         return selfies.encoder(smiles_text)
+#     except Exception:
+#         return None
+
 def smiles_to_selfies(smiles_text: str) -> Optional[str]:
-    """Validate and convert SMILES to SELFIES; return None if invalid."""
     try:
-        mol = Chem.MolFromSmiles(smiles_text)
-        if mol is None:
+        sf = selfies.encoder(smiles_text)
+        smiles_back = selfies.decoder(sf)
+        if not smiles_back:
             return None
-        return selfies.encoder(smiles_text)
+        return sf
     except Exception:
         return None
 
 
+
 def detect_protein_type(seq: str) -> str:
     """
     Heuristic for protein input:
@@ -624,7 +635,7 @@ def visualize_attention_and_ranges(
 
 # ───── Gradio callbacks ─────────────────────────────────────────
 ROOT = os.path.dirname(os.path.abspath(__file__))
-FOLDSEEK_BIN = os.path.join(ROOT, "bin", "foldseek")
+FOLDSEEK_BIN = os.path.join(ROOT, "utils", "foldseek")
 
 def extract_sequence_cb(structure_file, drug_text, protein_text):
     """