Thank you Christian! This is good to know.

The meaning of the number after "OH" is not defined in the web page. I'll
take a look at the publication. But yes, I get the idea.

Ling


Christian Meyenburg <christian.meyenb...@uni-hamburg.de> 於 2023年11月18日週六
下午12:14寫道:

> Hi Ling,
>
> On 2023-11-17 18:40, Ling Chan wrote:
> > When I run MolToSmiles on a molecule with a 6-valenced sulfur, it
> > produced a problematic smiles. Seems it's a bug?
> >
> > [...]
> >
> > Running "Chem.MolToSmiles(Chem.MolFromMolFile("mol.sdf"))" on the
> > following sdf, I got
> > 'C[S@OH16](F)(F)(F)(F)F'
>
> The SMILES looks correct to me. Have a look at the SMILES documentation
> [0] regarding the Chiral Specification of octahedral structures (3.3.4).
>
> The OH16 does in fact *not* represent a Hydroxy group or something of
> the sort, but is a closer description of the octahedral geometry.
>
> Best,
> Chris
>
> [0] https://daylight.com/dayhtml/doc/theory/theory.smiles.html
>
> --
> Christian Meyenburg
>
> ZBH - Zentrum für Bioinformatik Hamburg
> Universität Hamburg
> Bundesstrasse 43
> D-20146 Hamburg
> Germany
>
> Tel.: +49 40 42838 7353
> Fax.: +49 40 23951-2291
> e-Mail: christian.meyenb...@uni-hamburg.de
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