← Về thư mục
- prepare_mol_3d · function · L8-L25 — def prepare_mol_3d(smiles, n_conf=20, seed=42)
- open3dalign_score · function · L28-L57 — def open3dalign_score(query_mol, target_mol)
- ecfp4_tanimoto · function · L60-L71 — def ecfp4_tanimoto(smi1, smi2)
- scaffold_hop_candidates · function · L74-L95 — def scaffold_hop_candidates(query_smi, library_smiles, shape_threshold=0.5, ecfp_threshold=0.5, n_conf=20)