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

[Li, X. [xiaoboli] <Xia...@li...>]

Hi Jason,


Thanks. Can you give reasons of using  ~ instead of -?


Best regards,


Xiaobo Li

________________________________
From: Jason Biggs <jas...@gm...>
Sent: 19 February 2019 22:55:22
To: Li, Xiaobo [xiaoboli]
Cc: Rdk...@li...
Subject: Re: [Rdkit-discuss] Why this doesn't work? HasStructMatch function

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...<mailto: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

[cid:16907f601b8f456b1e51]


s

[cid:16907f601b8f456b1e52]



Best regards,


Xiaobo Li





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