Hi There, Just saw this interesting thread :-) The code I posted on GitHub
https://github.com/EBjerrum/SMILES-enumeration as referenced previously in this
thread also uses randomization of atom order, similar to Greg's solution here,
to generate more enumerated SMILES than using the rootedAtom
gt;> Thanks again,
>>
>> Guillaume
>>
>> *De : *Greg Landrum
>> *Date : *lundi, 6 août 2018 à 11:40
>> *À : *Guillaume GODIN
>> *Cc : *RDKit Discuss
>> *Objet : *Re: [Rdkit-discuss] enumeration of smiles question
>>
>>
>> On T
> Guillaume
>
> *De : *Greg Landrum
> *Date : *lundi, 6 août 2018 à 11:40
> *À : *Guillaume GODIN
> *Cc : *RDKit Discuss
> *Objet : *Re: [Rdkit-discuss] enumeration of smiles question
>
>
> On Thu, Aug 2, 2018 at 8:59 AM Guillaume GODIN <
> guillaume.go...@firmenich.
que smiles independently of RDKit ?
Thanks again,
Guillaume
De : Greg Landrum mailto:greg.land...@gmail.com>>
Date : lundi, 6 août 2018 à 11:40
À : Guillaume GODIN
mailto:guillaume.go...@firmenich.com>>
Cc : RDKit Discuss
mailto:rdkit-discuss@lists.sourceforge.net>>
Objet : Re: [Rdkit-di
gain,
>
>
>
> Guillaume
>
>
>
> *De : *Greg Landrum
> *Date : *lundi, 6 août 2018 à 11:40
> *À : *Guillaume GODIN
> *Cc : *RDKit Discuss
> *Objet : *Re: [Rdkit-discuss] enumeration of smiles question
>
>
>
>
>
> On Thu, Aug 2, 2018 at 8:59 AM G
ume
>
>
>
> *De : *Greg Landrum
> *Date : *lundi, 6 août 2018 à 11:40
> *À : *Guillaume GODIN
> *Cc : *RDKit Discuss
> *Objet : *Re: [Rdkit-discuss] enumeration of smiles question
>
>
>
>
>
> On Thu, Aug 2, 2018 at 8:59 AM Guillaume GODIN <
>
ique smiles independently of RDKit ?
Thanks again,
Guillaume
De : Greg Landrum
Date : lundi, 6 août 2018 à 11:40
À : Guillaume GODIN
Cc : RDKit Discuss
Objet : Re: [Rdkit-discuss] enumeration of smiles question
On Thu, Aug 2, 2018 at 8:59 AM Guillaume GODIN
mailto:guillaume.go...@firmenich
On Thu, Aug 2, 2018 at 8:59 AM Guillaume GODIN <
guillaume.go...@firmenich.com> wrote:
>
>
> I have a simple question about generating all possible smiles of a given
> molecule:
>
>
It's a simple question, but the answer is somewhat complicated. :-)
>
>
> RDKit provides only 4 differents smiles
Dear All RDKiters,
I have a simple question about generating all possible smiles of a given
molecule:
RDKit provides only 4 differents smiles for my molecule “CCC1CC1“:
C1C(CC)C1
CCC1CC1
C1(CC)CC1
C(C)C1CC1
While by hand we can write those 7 smiles:
CCC1CC1
C(C)C1CC1
C(C1CC1)C
C1CC(CC)1
C1C(CC)
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