changes using model

src/molecules/generated_variations.py

@@ -0,0 +1,29 @@
+import subprocess
+import pandas as pd
+from rdkit import Chem
+from rdkit.Chem import Draw
+
+def generate_variations_from_model(user_smiles, n_to_gen=12):
+    """
+    Runs Gen_SMILES2.py using the given user SMILES in place of scaf_smi
+    and returns RDKit images.
+    """
+
+    # Run Gen_SMILES2.py with an argument
+    subprocess.run([
+        "python", "app/Gen_PartialSMILES2.py",
+        "--scaffold", user_smiles,
+        "--n_to_gen", str(n_to_gen)
+    ], check=True)
+
+    # Read the generated CSV
+    df = pd.read_csv("generated_molecules.csv")
+
+    images = []
+    for smi in df["smiles"].head(n_to_gen):
+        mol = Chem.MolFromSmiles(smi)
+        if mol:
+            img = Draw.MolToImage(mol, size=(250, 250))
+            images.append({"smiles": smi, "image": img, "style": "generated"})
+    
+    return images