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://rdkit.blogspot.com/2020/01/trying-out-new-tautomer.html> https://github.com/rdkit/rdkit/issues/2908 <https://github.com/rdkit/rdkit/issues/2908> Best, Markus
> On Sep 19, 2020, at 9:03 AM, Gao, Zhenxiang <zhenxiang....@uconn.edu> 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 > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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