Dear Maciek,
Thanks for the help. This has solved my problem.
Regards,
Abhik
On 2017-11-21 14:49, Maciek Wójcikowski wrote:
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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