On Feb 10, 2016, at 6:09 AM, Greg Landrum wrote:
> I agree that this is a bug.
Glad to hear. I was wondering how I would get my code to handle that case
otherwise.
On Feb 10, 2016, at 4:19 PM, David Cosgrove wrote:
> As chiralities go, this one has turned out to be quite valuable!
You can tell that despite my work at AZ, I never really looked at their
structures.
Even if it may have been paying for me. :)
On Feb 11, 2016, at 11:04 AM, John M wrote:
> Interesting discussion, never decided myself whether it was worth handling
> two implied neighbors:
>
> C[S@H](=O)
>
> Probably v. low barrier to inversion for this example but thought I'd share.
For what it's worth:
>>> from rdkit import Chem
>>> Chem.CanonSmiles("C[S@H](=O)")
'C[SH]=O'
>>> Chem.CanonSmiles("C[S@]([H])(=O)")
'C[SH]=O'
>>> Chem.CanonSmiles("C[S@]([2H])(=O)")
'[2H][S@@](C)=O'
There's a PubChem entry for the last structure, CID 53693370 at
https://pubchem.ncbi.nlm.nih.gov/compound/53693370
It uses the non-chiral [2H]S(=O)C . The tritium version is CID 58150378.
My PubChem search was for 'CS(=O)[H]' with all of the options checked off.
Other hits were CID 18594370, CID 59598555, and CID 59950339. None are marked
as chiral.
All appear to come from patent sources. As I barely know what I'm doing here,
I'll leave it at that.
Cheers,
Andrew
[email protected]
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