Hi Michal, thanks for your response.
I think I made a typo somewhere in my previous code since it now works
fine, even without the the kekule notation... Sorry about the confusion...
Best,
Alexis
On 17 May 2017 at 13:59, Michal Krompiec <[email protected]> wrote:
> Hi Alexis,
> Try aromatic form instead of Kekule notation.
> Best,
> Michal
>
> On 17 May 2017 at 12:55, Alexis Parenty <[email protected]>
> 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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