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

[Jason B. <jas...@gm...>]

Change your pattern to use ~ as an unspecified bond instead of - for a
single bond:

>m=Chem.MolFromSmiles('CN(C(C=CC=C1)=C1C2=O)C3=C2C=CC=C3')
>s=Chem.MolFromSmarts('c1ccccc1~[#6](~c2ccccc2)=[#8]')
>m.HasSubstructMatch(s)

True


Jason



On Tue, Feb 19, 2019 at 4:42 PM Li, Xiaobo [xiaoboli] <
Xia...@li...> 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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