Hi,
Wrap the reader into a list() function:
> mols = list(SDMolSupplier('in.sdf'))
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2017-11-21 15:39 GMT+01:00 abhik <ab...@ebi.ac.uk>:
> Hi,
>
> I am running a similarity search process using rdkit where my query
> consists of ~20 templates and my target consists of ~1000 molecules. How
> can I create a list (or any container) of molecules that I can iterate
> later.
>
> My present algorithm is
>
> read template create molecule > read target create molecule > calculate
> similarity
> go back to template and follow the same process
>
> But by doing this I am creating same molecule multiple times, which is
> increasing the run time.
>
>
> Thank in advance for any helps.
> Regards,
> Abhik
>
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