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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