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()
def get_files_pdbqt(mypath):
only_pdbqt_file = []
for root, dirs, files in os.walk(mypath):
for file in files:
if file.endswith(".pdbqt"):
f_path = os.path.join(root, file)
only_pdbqt_file.append(f_path)
#Prepare to return a list sorted by torsion angles present in pdbqt
d_docking = {}
for f in only_pdbqt_file:
f_name = str(str(os.path.basename(f)).split(".")[0])
d_docking[f_name] = pdbqt.get_number_torsion_angle(f)
sorted_log_dict = pdbqt.sort_dictionary(d_docking)
root, dirs, files in os.walk(mypath)
only_pdbqt_file = []
for l_item in sorted_log_dict:
f_lig = str(l_item[0]) + ".pdbqt"
f_path = os.path.join(root, f_lig)
only_pdbqt_file.append(f_path)
return only_pdbqt_file
def get_files_pdbqt(mypath):
only_pdbqt_file = []
for root, dirs, files in os.walk(mypath):
for file in files:
if file.endswith(".pdbqt"):
f_path = os.path.join(root, file)
only_pdbqt_file.append(f_path)
# Prepare to return a list sorted by torsion angles present in pdbqt
d_docking = {}
for f in only_pdbqt_file:
f_name = str(str(os.path.basename(f)).split(".")[0])
d_docking[f_name] = pdbqt.get_number_torsion_angle(f)
sorted_log_dict = pdbqt.sort_dictionary(d_docking)
root, dirs, files in os.walk(mypath)
only_pdbqt_file = []
for l_item in sorted_log_dict:
f_lig = str(l_item[0]) + ".pdbqt"
f_path = os.path.join(root, f_lig)
only_pdbqt_file.append(f_path)
return only_pdbqt_file
