[Rdkit-discuss] How to add random seed in Smiles generation

[Guillaume G. <Gui...@fi...>]

Dear All,

How to include a seed in order to change the output of MolToSmiles using doRandom=True ?

For example in this case each time I run this script I got same result so random.seed only works at python level not c++:

from rdkit import Chem
import random
import time

def randseed():
                randomSeed=random.randint(0,1e6)
                return randomSeed

m = Chem.MolFromSmiles('C[C@H]1[C@@H]2CC[C@]3([C@@H](CCC(=C3[C@H]2OC1=O)C)O)C')
random.seed( randseed() )
k =[]
for i in range(3):
                k.append(Chem.MolToSmiles(m, doRandom=True))
print(k)

random.seed( randseed() )
k =[]
for i in range(3):
                k.append(Chem.MolToSmiles(m, doRandom=True))
print(k)



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