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
[cid:16500942-5959-47e6-8070-0bac4bcc0230]
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
[cid:part1.BD10E9C1.3A30B627@gmail.com]
s
[cid:part2.114C797B.F318449E@gmail.com]
Best regards,
Xiaobo Li
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net<mailto:Rdkit-discuss@lists.sourceforge.net>
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
