SSCP

gen.py

import itertools as it

allsmi=[]
maxvalence=2

def cl_ratio(Cl,C):
    return Cl*35.45/((C*12.011)+(Cl*35.453)+((C*2-Cl+2)*1.008)) #ratio of chlorine vs total MW

for chainlength in [10,11,12,13]:
    combinations = (list(i) for i in it.product(list(range(maxvalence+1)),repeat=chainlength) if tuple(reversed(i)) >= tuple(i)) #filter out mirror image molecules
    for comb in combinations:
        curr_smi = ""
        for cl_count in comb:
            curr_smi+="C" # increase chain with one carbon
            for i in range(cl_count):
                curr_smi+="(Cl)" # chlorinate as needed
        if 0.4<=cl_ratio(sum(comb),chainlength)<=0.7:
            allsmi.append(curr_smi) #add if it has the correct ratio of Cl to MW
        if maxvalence>1: # check for molecules that have a trichloromethyl terminal cap
            if comb[0]==2:
                if 0.4<=cl_ratio(sum(comb)+1,chainlength)<=0.7:
                    allsmi.append("Cl"+curr_smi)
                    if comb[-1]==2:
                        if 0.4<=cl_ratio(sum(comb)+2,chainlength)<=0.7:
                            allsmi.append(curr_smi+"Cl")
                        allsmi.append(curr_smi+"Cl")
            else:
                if comb[-1]==2 and comb[0]!=2:
                    if 0.4<=cl_ratio(sum(comb)+1,chainlength)<=0.7:
                        allsmi.append(curr_smi+"Cl")
with open('CSSP.smi', 'w') as f:
    for smi in allsmi:
        f.write("%s\n" % smi)

print("total amount of non canonized smiles is {}".format(len(allsmi)))
canonize=True
if canonize==True:
    can_smi = [Chem.MolToSmiles(Chem.MolFromSmiles(smi),True) for smi in allsmi]
    print("total amount of non canonized smles is {}".format(len(set(can_smi))))