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Triazole tautomers not normalized

Open jw-feng opened this issue 7 years ago • 0 comments

Hi Matt,

A disubstituted 1,2,4 triazole have three possible tautomers. I ran molvs standardize on three different SMILES and got three different answers. I don't think tautomer.py covers canonicalization of trizoles.

Here are test cases to reproduce the problem: molvs standardize -: "CC1=NN=C(CC)N1" output: CCc1nnc(C)[nH]1 molvs standardize -: "CC1=NC(CC)=NN1" output: CCc1n[nH]c(C)n1 molvs standardize -: "CC1=NNC(CC)=N1" output: CCc1nc(C)n[nH]1

Note that I got three different outputs when I expected identical outputs.

Here are structures and their respective smiles for the three different inputs. triaozle_tautomers

Thanks,

JW

jw-feng avatar Apr 13 '17 18:04 jw-feng