The discussion over at opensmiles was that both forms are reasonable and
Geoff prefers the current behavior, so I'll stick to that.
On Thursday, 2 March 2017, Andrew Dalke <da...@dalkescientific.com> wrote:
> On Mar 2, 2017, at 21:31, Andrew Dalke <da...@dalkescientific.com
> <javascript:;>> wrote:
> >> In practice, one chemist might represent nitromethane as C[N+](=O)[O-]
> with a nitrogen of valence 3 in a charge-separated structure while another
> might represent it as CN(=O)=O with a neutral 5-valent nitrogen. Which
> SMILES is correct? Both are.
>
> I'm sorry. I sent that without fully double-checking/proof-reading. That
> is not a counter-example.
>
> I'll see if I can find an actual counter-example.
>
> I still think it should be changed.
>
>
> Andrew
> da...@dalkescientific.com <javascript:;>
>
>
>
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