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 da...@dalkescientific.com ------------------------------------------------------------------------------ Site24x7 APM Insight: Get Deep Visibility into Application Performance APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month Monitor end-to-end web transactions and take corrective actions now Troubleshoot faster and improve end-user experience. Signup Now! http://pubads.g.doubleclick.net/gampad/clk?id=272487151&iu=/4140 _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss