Thanks to Curt, Markus, and John for helping me understand this. I knew
that inchi had its limitations, but that didn't jump out at me here because
there's no hydrogen migration between the different forms - not realizing
these forms also qualify as tautomers. But So this is definitely a feature
(or limitation) of inchi.
> No, my "good old" cactus service doesn't do a lookup in this case, it is
> read from the string, which is of of course in opposition to what I just
> said :-). We did quite a bit regarding normalization, first, the CACTVS
> toolkit behind the service is quite good in this regard and I added a few
> things for the web service, too.
>
>
I may look into adding in a step after getting a sanitization error, but
before accepting the unsanitized structure, to see if CACTVS can give a
better SMILES string.
I want to avoid returning to the user 2D structures like the first image in
the thread, when you can point to another structure that equally matches
the input.
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