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 > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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