Hi Taka,
Yes, you need to sanitize every product molecule, after each step.
Best wishes,
Michal
On 7 February 2016 at 01:58, Taka Seri wrote:
> Hi Michal,
>
> Thank you for your quick and kind response.
> I tried to sanitize mol according to your advice.
> And my code worked fine !
> Thanks you.
Hi Michal,
Thank you for your quick and kind response.
I tried to sanitize mol according to your advice.
And my code worked fine !
Thanks you. ;-)
By the way, If I want to run several reaction steps. Do I need to sanitize
each molecules?
# reactiontest.py
from rdkit import Chem
from rdkit.Chem
Hi Taka,
You have to call SanitizeMol() on the product(s) explicitely. The error is
caused by the reactants not being 'sanitized'.
Best wishes,
Michal
On Saturday, 6 February 2016, Taka Seri wrote:
> Dear RDKitters,
>
> I have question about rdkit reaction function.
> I want to generate molecule
Dear RDKitters,
I have question about rdkit reaction function.
I want to generate molecules using several reaction steps.
I referred rdkit blog post, and wrote following code.
But second step of reaction caused error.
I could not difference about mol and mol2 object.
I wonder if anyone could help
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