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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.
Thanks,
JW
The text was updated successfully, but these errors were encountered:
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.

Thanks,
JW
The text was updated successfully, but these errors were encountered: