Loading deepchem/scripts/dock_dude.py +8 −0 Original line number Diff line number Diff line Loading @@ -142,6 +142,14 @@ def dock_ligand_to_receptor(ligand_file, receptor_filename, protein_centroid, log_filename = os.path.join(subdir, "%s_log.txt" % ligand_name) out_filename = os.path.join(subdir, "%s_docked.pdbqt" % ligand_name) if os.path.exists(out_filename): try: receptor_pybel = pybel.readfile("pdb", os.path.join(subdir, "%s.pdb" % receptor_name)).next() return out_filename except: pass subprocess.call("/scratch/users/enf/software/autodock_vina_1_1_2_linux_x86/bin/vina --config %s --log %s --out %s" % (conf_filename, log_filename, out_filename), shell=True) return out_filename Loading Loading
deepchem/scripts/dock_dude.py +8 −0 Original line number Diff line number Diff line Loading @@ -142,6 +142,14 @@ def dock_ligand_to_receptor(ligand_file, receptor_filename, protein_centroid, log_filename = os.path.join(subdir, "%s_log.txt" % ligand_name) out_filename = os.path.join(subdir, "%s_docked.pdbqt" % ligand_name) if os.path.exists(out_filename): try: receptor_pybel = pybel.readfile("pdb", os.path.join(subdir, "%s.pdb" % receptor_name)).next() return out_filename except: pass subprocess.call("/scratch/users/enf/software/autodock_vina_1_1_2_linux_x86/bin/vina --config %s --log %s --out %s" % (conf_filename, log_filename, out_filename), shell=True) return out_filename Loading
