Hi Alexis,
Try aromatic form instead of Kekule notation.
Best,
Michal
On 17 May 2017 at 12:55, Alexis Parenty <alexis.parenty.h...@gmail.com>
wrote:
> Hi everyone,
>
> I am looking for substructure match between a smarts and a smiles, but I
> want any heteroatom from the smarts to match any heteroatom from a smiles:
>
>
> [image: Inline images 1]
>
>
>
>
>
> The following does not return what I would expect:
>
> smarts1 = " [F,Cl,Br,I]C1=CC(C2[N,O,S]CC[N,O,S]C2)=CC=C1"smiles2 = "
> ClC1=CC(C2NCCOC2)=C(C=CC=C3)C3=C1"
>
> mol1 = Chem.MolFromSmarts(smarts1)mol2 = Chem.MolFromSmiles(smiles2)
> *print*("mol1 is a substructure of mol2:
> {}".format(mol2.HasSubstructMatch(mol1) *print*("mol2 is a substructure of
> mol1: {}".format(mol1.HasSubstructMatch(mol2)))
>
>
>
> ð mol1 is a substructure of mol2: False
>
> ð mol2 is a substructure of mol1: False
>
> How could I do that?
>
>
>
> Thanks,
>
>
>
> Alexis
>
>
>>
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