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 <paolo.tosco.m...@gmail.com>
*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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