Hi Jason,
Thanks. Can you give reasons of using ~ instead of -? Best regards, Xiaobo Li ________________________________ From: Jason Biggs <[email protected]> Sent: 19 February 2019 22:55:22 To: Li, Xiaobo [xiaoboli] Cc: [email protected] 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] <[email protected]<mailto:[email protected]>> 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 _______________________________________________ Rdkit-discuss mailing list [email protected]<mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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