Dear all,
Guillaume and I had an off-list conversation about this and I'll be adding
a small function to the RDKit Python interface that allows client code to
provide a seed to the C random number generator. This provides a relatively
simple way of solving this particular problem without adding additional
complexity to the SMILES writing API.
-greg
On Tue, Feb 19, 2019 at 9:25 PM Guillaume GODIN <
guillaume.go...@firmenich.com> wrote:
> 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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