Thank you very much for your help. Most of smiles can be processed by Tautomer Canonicalization code. However, some smiles can not be processed, such as: Cc1ccc(NC(=O)N=c2[nH]c(C)cn2C)nc1 [cid:[email protected]]
CCCCC(=O)N=c1nc(C)c2ncn(C)c2[nH]1 [cid:[email protected]] I would appreciate it if you could give me some advice about two examples. Best, Jason Gao From: Markus Metz <[email protected]> Date: Sunday, September 20, 2020 at 00:17 To: "Gao, Zhenxiang" <[email protected]> Cc: "[email protected]" <[email protected]> Subject: Re: [Rdkit-discuss] A question of molecule structure *Message sent from a system outside of UConn.* Dear Gao: Your question is a tautomer related issue. May be this might help you: https://rdkit.blogspot.com/2020/01/trying-out-new-tautomer.html<https://nam10.safelinks.protection.outlook.com/?url=https%3A%2F%2Frdkit.blogspot.com%2F2020%2F01%2Ftrying-out-new-tautomer.html&data=02%7C01%7Czhenxiang.gao%40uconn.edu%7Cfc72af7ef6b344ffd36b08d85d1c0f67%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C1%7C637361722399141883&sdata=WW0lnQEK4LahRwEtgEZ2oaaCDfFcERBzWsId4GoOXb8%3D&reserved=0> https://github.com/rdkit/rdkit/issues/2908<https://nam10.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Frdkit%2Frdkit%2Fissues%2F2908&data=02%7C01%7Czhenxiang.gao%40uconn.edu%7Cfc72af7ef6b344ffd36b08d85d1c0f67%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C1%7C637361722399151877&sdata=Z%2Fq33g%2FP4J7hLsvpLanS1WwguyzMNK5ZqDrLSgyQ4Pw%3D&reserved=0> Best, Markus On Sep 19, 2020, at 9:03 AM, Gao, Zhenxiang <[email protected]<mailto:[email protected]>> wrote: Hi folks, I have a simple question. Two double bonds in the following molecule are outsides the two rings. Does Rdkit has some functions to move two double bonds back to the rings? SMILES : Cc1ccc(=NC(=O)N=c2[nH]c(C)cn2C)[nH]c1 <image001.jpg> Thanks, Jason Gao _______________________________________________ Rdkit-discuss mailing list [email protected]<mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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