def prepare_for_creating_database(database_path_file, pdbqt_path_file):
if len(pdbqt.get_files_pdbqt_no_sort(pdbqt_path_file)) == 0:
raise EnvironmentError("pdbqt files not found when tried to create ligand Database")
path = os.path.split(database_path_file)[0]
if not os.path.exists(path):
os.makedirs(path)
def build_database(database_path_file, pdbqt_path_file):
line = ""
f_database = open(database_path_file, 'w')
line = str(";Ligand\t") + str("Torsion\t") + str("Atoms\t") + str("\n")
f_database.write(line)
all_pdbqt = pdbqt.get_files_pdbqt_no_sort(pdbqt_path_file)
for f_pdbqt in all_pdbqt:
ligand_name = pdbqt.get_name_ligand(f_pdbqt)
torsion_angle = int(pdbqt.get_number_torsion_angle(f_pdbqt))
atom_number = int(pdbqt.get_number_atom(f_pdbqt))
line = ligand_name + str("\t")+ str(torsion_angle) + str("\t") + str(atom_number) + str("\n")
f_database.write(line)
f_database.close()
