def execute(protein_id, ligand_id):
assert (
os.path.isdir(home + '/MGLTools-1.5.6')
), "AutoDockTools not found! Script stopped" # check if mgltools are present
protein_prep.ProteinPreparer(
protein_id).prepare_protein() # prepare protein
ligand_prep.LigandPreparer(ligand_id).prepare_ligand() # prepare ligand
perform_docking.VinaDocker(protein_id,
ligand_id).prepare_docking_grid_and_dock()
def execute(PDB_list: list, CID_list: list):
assert (os.path.isdir(
home + '/MGLTools-1.5.6')), "AutoDockTools not found! Script stopped" # check if mgltools are present
for CID_entry in CID_list:
with tempfile.TemporaryDirectory(dir=os.getcwd()) as tmpdir:
ligand_prep.LigandPreparer(CID_entry, dir=tmpdir).prepare_ligand()
for PDB_entry in PDB_list:
protein_prep.ProteinPreparer(PDB_entry, dir=tmpdir).prepare_protein()
perform_docking.VinaDocker(protentry=PDB_entry,
ligentry=CID_entry,
protein_pdbqt=tmpdir + '/' + PDB_entry,
ligand_pdbqt=tmpdir + '/' + CID_entry,
dir=tmpdir
).dock_merge_plip()
def execute(protein_id, ligand_id):
utils.Utilities().clean()
protein_prep.ProteinPreparer(
protein_id).prepare_protein() # prepare protein
if os.stat('./workdir/pdb{}.ent'.format(protein_id)).st_size > 750000:
render_template("error.html"), utils.Utilities().clean()
return 0
else:
ligand_prep.LigandPreparer(
ligand_id).prepare_ligand() # prepare ligand
perform_docking.VinaDocker(protein_id,
ligand_id).prepare_docking_grid_and_dock()
shutil.make_archive('results', 'zip', './result/')
return 1