Re: [Rdkit-discuss] Why this doesn't work? HasStructMatch function

[Paolo T. <pao...@gm...>]

Hi Xiaobo,


as this molecule does not contain the middle aromatic ring, the bonds 
connecting the two /m/-toluyl substituentsto the carbonyl group are 
actually single, so the SMARTS pattern specifying explicit single bonds 
matches.


Cheers,

p.


On 02/19/19 23:42, Li, Xiaobo [xiaoboli] wrote:
>
> Hi Paolo,
>
>
> Thanks.
>
>
> But why this returns True?
>
>
> m=Chem.MolFromSmiles('C1=CC=C(C=C1C(C2=CC(=CC=C2)C)=O)C')
> s=Chem.MolFromSmarts('c1ccccc1-[#6](-c2ccccc2)=[#8]')
> m.HasSubstructMatch(s)
>
>
> Output: True
>
>
> m
>
>
>
>
> Best regards,
>
>
> Xiaobo Li
>
>
>
> ------------------------------------------------------------------------
> *From:* Paolo Tosco <pao...@gm...>
> *Sent:* 19 February 2019 23:15
> *To:* Li, Xiaobo [xiaoboli]
> *Subject:* Re: [Rdkit-discuss] Why this doesn't work? HasStructMatch 
> function
>
> Hi Xiaobo,
>
>
> it will work if you use as SMARTS query one of the following 
> expressions, not if you specify an explicit single bond, as those two 
> bonds are aromatic in molecule m:
>
>
> s=Chem.MolFromSmarts('c1ccccc1[#6](c2ccccc2)=[#8]')
> s=Chem.MolFromSmarts('c1ccccc1~[#6](~c2ccccc2)=[#8]')
> s=Chem.MolFromSmarts('c1ccccc1:[#6](:c2ccccc2)=[#8]')
>
> Cheers,
> p.
>
> On 02/19/19 22:41, Li, Xiaobo [xiaoboli] wrote:
>> Dear all,
>> Why the output is False?
>> m=Chem.MolFromSmiles('CN(C(C=CC=C1)=C1C2=O)C3=C2C=CC=C3')
>> s=Chem.MolFromSmarts('c1ccccc1-[#6](-c2ccccc2)=[#8]')
>> m.HasSubstructMatch(s)
>> Output: False
>> m
>>
>> s
>>
>> Best regards,
>> Xiaobo Li
>>
>>
>>
>>
>> _______________________________________________
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>