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I was wondering if there is a way to drop unwanted molecules after the toxicity prediction. Just to filter before to perfomr the conformer generation or the optimization. Might reduce the time of run.
Best wishes,
Cesar
The text was updated successfully, but these errors were encountered:
ChemSpace has an attribute .df which is a pandas dataframe. That is basically its database. I think you should be able to overwrite it with:
cs.df = cs.df without all the toxicity
This could be a nice addition to the tutorial to show how to subtract the indices from the .toxicity(). Please let me know if you need help there, I should have a few minutes in the evening!
Hi,
I was wondering if there is a way to drop unwanted molecules after the toxicity prediction. Just to filter before to perfomr the conformer generation or the optimization. Might reduce the time of run.
Best wishes,
Cesar
The text was updated successfully, but these errors were encountered: