← Về thư mục
- prepare_ligand · function · L14-L35 — def prepare_ligand(smiles, output_pdbqt)
- prepare_receptor · function · L38-L45 — def prepare_receptor(protonated_pdb, output_pdbqt)
- dock_single · function · L48-L59 — def dock_single(receptor_pdbqt, ligand_pdbqt, center, box_size, exhaustiveness=8, n_poses=10)
- virtual_screen · function · L62-L118 — def virtual_screen(receptor_pdbqt, ligand_dict, center, box_size, output_dir, exhaustiveness=8)
- find_binding_site · function · L121-L134 — def find_binding_site(receptor_pdb, ligand_pdb, padding=5.0)