fix: resolve module import paths for standalone script execution

src/clean/add_descriptors.py

@@ -1,7 +1,12 @@
+import sys
+from pathlib import Path
 from rdkit import Chem
 from rdkit.Chem import Descriptors
 import pandas as pd
 
+# Add project root to path for imports
+sys.path.insert(0, str(Path(__file__).parent.parent.parent))
+
 
 def compute_descriptors(smiles: str) -> dict:
     """Compute a set of molecular descriptors for a SMILES string."""

src/clean/prepare_dataset.py

@@ -1,5 +1,10 @@
+import sys
 from pathlib import Path
 import pandas as pd
+
+# Add project root to path for imports
+sys.path.insert(0, str(Path(__file__).parent.parent.parent))
+
 from src.clean.standardize import canonicalize_smiles, smiles_to_inchikey
 from src.clean.add_descriptors import add_descriptors_to_csv