Noel pointed out I only sent this back to Bob.
On 10 April 2017 at 08:40, John Mayfield <john.wilkinson...@gmail.com>
wrote:
> On 9 April 2017 at 23:53, Robert Hanson <hans...@stolaf.edu> wrote:
>
>> [13CH@@]12C3C1.C2=CC3
>
>
> Well if you make it valid (Open) SMILES:
>
> [13C@@H]12C3C1.C2=CC3
>
> Also why so many dots, that's considered "not good form" in SMILES
>
> C1C2CC=C[13C@@H]12
>
> Anyways, it should be S. A simpler example is:
>
> CC[C@](CO)([H])[14CH2]C R
> CC[C@@](CO)([H])[14CH2]C S
>
>
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