On Thu, Sep 14, 2017 at 7:38 PM, John Mayfield <john.wilkinson...@gmail.com>
wrote:
> InChI is an identifier and not a representation, you should not read
> InChIs... but we are beyond hope there so...
>
Wonderfully said - unfortunately one day they decided to make InChIs
"readable" ...
> The InChI string is correct and is the same if you roundtrip your
> preferred one with charge separated bonds and the 5 valent one.
>
> All toolkits will use the InChI library to read/write InChIs and it
> generates the representation with 5v nitrogens, cactus is either applying
> normalisation after reading or in this case (since it's the name resolved)
> doing a identifier lookup from an original SMILES used to generate this
> 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.
Markus
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