Create test.py

test.py

@@ -0,0 +1,24 @@
+from datasets.process_mols import (
+    generate_conformer,
+    read_molecule,
+)
+from rdkit.Chem import AddHs
+import os
+from p_tqdm import p_map
+
+# Get list of ligand file paths
+ligand_dir = 'screening_data/2rgp/screening_ligand'
+ligand_files = [os.path.join(ligand_dir, f) for f in os.listdir(ligand_dir)]
+
+def process_ligand(ligand_description):
+    """Processes a ligand: reads, removes conformers, adds hydrogens, and generates conformers."""
+    mol = read_molecule(ligand_description, remove_hs=False, sanitize=True)
+    mol.RemoveAllConformers()
+    mol = AddHs(mol)
+    status = generate_conformer(mol)
+    return ligand_description if not status else None
+
+# Run in parallel
+failed_ligands = list(filter(None, p_map(process_ligand, ligand_files)))
+
+print(f"Failed ligands: {failed_ligands}")