On Tue, 17 Jan 2017 16:52:36 +
Chris Arthur wrote:
> ValueError: Sanitization error: Can't kekulize mol
In most case I have 'Can't kekulize mol' error for hetorocycle with hydrogen on
nitrogen and smiles which have not explicite hydrogen on N.
Exempli gratia:
>>> Chem.MolFromSmiles('c1ccnc
I don't have anything to add to this other than to agree with Curt: I think
that the existing code should work fine with thiazoles.
@Curt: thanks for providing this detailed and thought-through answer!
-greg
On Tue, Jan 17, 2017 at 7:01 PM, Curt Fischer
wrote:
> To troubleshoot your sanitizat
To troubleshoot your sanitization problems, I think it would be helpful if
you could share your SMARTS reaction string and the rdkit version you are
using.
I just simulated the Hantzsch thiazole synthesis shown on Wikipedia, and
everythink worked normally for me. Admittedly, my reaction definitio
I can't answer your root question, but if you want to go to SMILES and then
back, I think you want *Chem.MolFromSmiles()*, not *Chem.MolToSmiles()*.
Curt
On Tue, Jan 17, 2017 at 8:52 AM, Chris Arthur
wrote:
> Dear all
>
>
> I have a molecule containing a thiazole ring which has been generated b
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