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Rene hamburger1993 patch 1 #113

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ReneHamburger1993
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Should fix #112

drop cols containing None before grouping. Speeds the function up in my case: ~x5
when called as `fp.to_dataframe(return_atoms=True,drop_empty=True)`
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codecov bot commented Apr 5, 2023

Codecov Report

Merging #113 (66f6509) into master (6046761) will increase coverage by 0.00%.
The diff coverage is 100.00%.

@@           Coverage Diff           @@
##           master     #113   +/-   ##
=======================================
  Coverage   95.74%   95.74%           
=======================================
  Files          10       10           
  Lines        1081     1082    +1     
=======================================
+ Hits         1035     1036    +1     
  Misses         46       46           
Impacted Files Coverage Δ
prolif/utils.py 99.21% <100.00%> (+<0.01%) ⬆️

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@cbouy
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cbouy commented Apr 5, 2023

Since dropping empty columns is optional (controlled by drop_empty, enabled by default), I've slightly rearranged the code to reflect that (but still do the dropping before the groupby).
I've also added an entry with your name in the Changelog, please amend it if necessary.

I'll merge once you confirm (and the pipeline checks are green).

Thanks again for contributing!

Best,
Cédric

@ReneHamburger1993
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looks fine to me! :)
Thank your for this valuable tool! Gives my paper to come quite another bump 😃

@cbouy cbouy merged commit e2497c1 into chemosim-lab:master Apr 5, 2023
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fp.to_dataframe(return_atoms=True,drop_empty=True) still slow
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