Loading testcases/simple_million.py +1 −41 Original line number Diff line number Diff line Loading @@ -3,16 +3,6 @@ import random import requests import time ASPIRIN = "C9H8O4" DOXYCYCLINE = "C22H24N2O8" IBUPROFEN = "C13H18O2" LORATADINE = "C22H23ClN2O2" PARACETAMOL = "C8H9NO2" VANCOMYCIN = "C66H75Cl2N9O24" FOSFOMYCIN = "C3H7O4P" LINEZOLID = "C16H20FN3O4" MIN_ISOMER_COUNT = 500 MAX_CID_SEGMENT_LEN = 4000 # maybe 3997 Loading @@ -24,28 +14,12 @@ C_count_min = 16 H_C_ratio_max = 48 / 25 H_C_ratio_min = 17 / 15 Cl_C_ratio_max = 1 / 30 Cl_C_ratio_min = 0 Cl_range = [0, 1] F_C_ratio_max = 1 / 16 F_C_ratio_min = 0 F_range = [0, 1] N_C_ratio_max = 4 / 13 N_C_ratio_min = 0 O_C_ratio_max = 2 / 5 O_C_ratio_min = 1 / 4 P_C_ratio_max = 1 / 3 P_C_ratio_min = 0 P_range = [0, 1] S_C_ratio_max = 1 / 15 S_C_ratio_min = 0 S_range = [0, 1, 2] def add_atom(atom: str, C_count: int, ratio_max: float, ratio_min: float): ret = "" Loading @@ -58,16 +32,6 @@ def add_atom(atom: str, C_count: int, ratio_max: float, ratio_min: float): return ret def add_atom2(atom: str, range: list): ret = "" count = random.choice(range) if count > 1: ret += atom + str(count) elif count == 0: ret += atom return ret def wait_for_api(previous_time): if previous_time != None: while time.time() - previous_time < 0.2: Loading @@ -89,12 +53,8 @@ if __name__ == "__main__": C_count = random.randint(C_count_min, C_count_max) chemical_formula += "C" + str(C_count) chemical_formula += add_atom("H", C_count, H_C_ratio_max, H_C_ratio_min) # chemical_formula += add_atom("Cl", C_count, Cl_C_ratio_max, Cl_C_ratio_min) # chemical_formula += add_atom("F", C_count, F_C_ratio_max, F_C_ratio_min) chemical_formula += add_atom("N", C_count, N_C_ratio_max, N_C_ratio_min) chemical_formula += add_atom("O", C_count, O_C_ratio_max, O_C_ratio_min) # chemical_formula += add_atom("P", C_count, P_C_ratio_max, P_C_ratio_min) # chemical_formula += add_atom("S", C_count, S_C_ratio_max, S_C_ratio_min) url = ( "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/fastformula/" Loading Loading
testcases/simple_million.py +1 −41 Original line number Diff line number Diff line Loading @@ -3,16 +3,6 @@ import random import requests import time ASPIRIN = "C9H8O4" DOXYCYCLINE = "C22H24N2O8" IBUPROFEN = "C13H18O2" LORATADINE = "C22H23ClN2O2" PARACETAMOL = "C8H9NO2" VANCOMYCIN = "C66H75Cl2N9O24" FOSFOMYCIN = "C3H7O4P" LINEZOLID = "C16H20FN3O4" MIN_ISOMER_COUNT = 500 MAX_CID_SEGMENT_LEN = 4000 # maybe 3997 Loading @@ -24,28 +14,12 @@ C_count_min = 16 H_C_ratio_max = 48 / 25 H_C_ratio_min = 17 / 15 Cl_C_ratio_max = 1 / 30 Cl_C_ratio_min = 0 Cl_range = [0, 1] F_C_ratio_max = 1 / 16 F_C_ratio_min = 0 F_range = [0, 1] N_C_ratio_max = 4 / 13 N_C_ratio_min = 0 O_C_ratio_max = 2 / 5 O_C_ratio_min = 1 / 4 P_C_ratio_max = 1 / 3 P_C_ratio_min = 0 P_range = [0, 1] S_C_ratio_max = 1 / 15 S_C_ratio_min = 0 S_range = [0, 1, 2] def add_atom(atom: str, C_count: int, ratio_max: float, ratio_min: float): ret = "" Loading @@ -58,16 +32,6 @@ def add_atom(atom: str, C_count: int, ratio_max: float, ratio_min: float): return ret def add_atom2(atom: str, range: list): ret = "" count = random.choice(range) if count > 1: ret += atom + str(count) elif count == 0: ret += atom return ret def wait_for_api(previous_time): if previous_time != None: while time.time() - previous_time < 0.2: Loading @@ -89,12 +53,8 @@ if __name__ == "__main__": C_count = random.randint(C_count_min, C_count_max) chemical_formula += "C" + str(C_count) chemical_formula += add_atom("H", C_count, H_C_ratio_max, H_C_ratio_min) # chemical_formula += add_atom("Cl", C_count, Cl_C_ratio_max, Cl_C_ratio_min) # chemical_formula += add_atom("F", C_count, F_C_ratio_max, F_C_ratio_min) chemical_formula += add_atom("N", C_count, N_C_ratio_max, N_C_ratio_min) chemical_formula += add_atom("O", C_count, O_C_ratio_max, O_C_ratio_min) # chemical_formula += add_atom("P", C_count, P_C_ratio_max, P_C_ratio_min) # chemical_formula += add_atom("S", C_count, S_C_ratio_max, S_C_ratio_min) url = ( "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/fastformula/" Loading