implement simple feature, untested

import molecule_input as mi

import random

import requests

import time

ASPIRIN = "C9H8O4"

DOXYCYCLINE = "C22H24N2O8"

VANCOMYCIN = "C66H75Cl2N9O24"

FOSFOMYCIN = "C3H7O4P"

LINEZOLID = "C16H20FN3O4"

MIN_ISOMER_COUNT = 500

MAX_CID_SEGMENT_LEN = 4000  # maybe 3997

MAX_MOLECULE_COUNT = 10_000_000

C_count_max = 56

C_count_min = 3

C_count_min = 16

H_C_ratio_max = 7 / 3

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 = 4 / 3

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_H_N_O(atom: str, C_count: int, ratio_max: float, ratio_min: float):

def add_atom(atom: str, C_count: int, ratio_max: float, ratio_min: float):

    ret = ""

    ratio = ratio_min + random.random() * (ratio_max - ratio_min)

    count = int(C_count * ratio)

    return ret

def add_other(atom: str, range: list):

def add_atom2(atom: str, range: list):

    ret = ""

    count = random.choice(range)

    if count > 1:

    return ret

def wait_for_api(previous_time):

    if previous_time != None:

        while time.time() - previous_time < 0.2:

            pass

    return time.time()

if __name__ == "__main__":

    molecule_count = 0

    while molecule_count < 10_000_000:

        molecule_formula = ""

        C_count = random.randint(C_count_min, C_count_max)

        molecule_formula += "C" + str(C_count)

    previous_time = None

        molecule_formula += add_H_N_O("H", C_count, H_C_ratio_max, H_C_ratio_min)

        molecule_formula += add_other("Cl", Cl_range)

        molecule_formula += add_other("F", F_range)

        molecule_formula += add_H_N_O("N", C_count, N_C_ratio_max, N_C_ratio_min)

        molecule_formula += add_H_N_O("O", C_count, O_C_ratio_max, O_C_ratio_min)

        molecule_formula += add_other("P", P_range)

        molecule_formula += add_other("S", S_range)

    previous_formulae = [""]

    molecule_count = 0

    while molecule_count < MAX_MOLECULE_COUNT:

        print(molecule_formula)

        chemical_formula = ""

        while chemical_formula in previous_formulae:

            chemical_formula = ""

            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/"

            + chemical_formula

            + "/cids/JSON"

        )

        previous_time = wait_for_api(previous_time)

        response = requests.get(url)

        if response.status_code != 200:

            continue

        data = response.json()

        if "Fault" in data:

            print(chemical_formula + ": " + data["Fault"]["Message"])

            previous_formulae.append(chemical_formula)

            continue

        cids = data["IdentifierList"]["CID"]

        isomer_count = len(cids)

        if isomer_count < MIN_ISOMER_COUNT:

            print(chemical_formula + ": Has only " + str(isomer_count) + " isomers")

            previous_formulae.append(chemical_formula)

            continue

        cid_segment = None

        cid_idx = 0

        while True:

            cid_segment = str(cids[cid_idx])

            cid_idx += 1

            if cid_idx == isomer_count:

                break

            cid = cids[cid_idx]

            while len(cid_segment + "," + str(cid)) < MAX_CID_SEGMENT_LEN:

                cid_segment += "," + str(cid)

                cid_idx += 1

                cid = cids[cid_idx]

            url = (

                "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/"

                + cid_segment

                + "/property/Title,CanonicalSMILES/json"

            )

            previous_time = wait_for_api(previous_time)

            response = requests.get(url)

            data = response.json()

            for molecule_struct in data["PropertyTable"]["Properties"]:

                if "CanonicalSMILES" in molecule_struct:

                    molecule_name = chemical_formula + "_" + str(molecule_struct["CID"])

                    smiles = molecule_struct["CanonicalSMILES"]

                    if mi.writeMolecule(molecule_name, smiles, "simple_molecules") == 0:

                        molecule_count += 1

                        mi.writeIsomorphic(molecule_name, smiles, "simple_isomorphic")

    print("goodbye")