I think this is what you need:
http://www.rdkit.org/docs/GettingStartedInPython.html#descriptor-calculation
-
Jean-Paul Ebejer
Early Stage Researcher
On 31 January 2013 16:52, Leela Velautham
<[email protected]>wrote:
> Hey,
>
>
>
> I'm in Python and have a molecule in a smile string format (rather than a
> .sdf file) and would like to compute all possible molecular descriptors in
> the rdkit for the molecule. I can only find example scripts for doing this
> with a .sdf file and am having trouble - can anyone help?
>
>
>
> Thanks,
>
> L.
>
>
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