Answer to myself...
Le 27/10/2022 à 00:54, Stéphane Téletchéa a écrit :
Any idea if I'm doing something wrong?
Yes I was using "frame" and not "antibiotics"...
The update about pandas concat instead of "append" stands :-)
Do I need to submit a git pull request?
Have a good day,
Stéphane
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Dear all,
I was willing to export a list of molecules using the molecule image +
some properties, but ran out a strange error.
I have thus came back to the documentation
(http://rdkit.org/docs/source/rdkit.Chem.PandasTools.html), but still
encounter the same error.
Rdkit version : 2022.09.
Thanks for the reference. That sort of bounds screening would probably work
well in the C++ layer for the bulk similarity functions. My initial
experiments without bounds screening found that doing individual similarity
calculations in Python was a lot slower than the bulk function because
moving
I would be very surprised if speed of fingerprint similarity was the
limiting factor on a distance- matrix-based clustering method. Normally
they are constrained by memory requirements. In this case I am using the
MaxMin picker in RDKit to generate the cluster “centroids” and am wanting
to fill th
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