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Ensure all array metrics return an ndarray#71

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sethaxen merged 7 commits intomasterfrom
cosineasarray
Dec 21, 2022
Merged

Ensure all array metrics return an ndarray#71
sethaxen merged 7 commits intomasterfrom
cosineasarray

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@sethaxen
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This PR fixes #70 by ensuring that all array metrics return an ndarray (previouslty soergel returned a matrix).

It also improves and simplifies the array metric test suite and adds docstring testing to CI.

@sethaxen sethaxen mentioned this pull request Dec 21, 2022
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codecov-commenter commented Dec 21, 2022

Codecov Report

Merging #71 (740f4e5) into master (ce3d8c5) will increase coverage by 1.66%.
The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master      #71      +/-   ##
==========================================
+ Coverage   57.20%   58.87%   +1.66%     
==========================================
  Files          18       18              
  Lines        2748     2750       +2     
  Branches      539      518      -21     
==========================================
+ Hits         1572     1619      +47     
+ Misses       1060     1013      -47     
- Partials      116      118       +2     
Impacted Files Coverage Δ
e3fp/__init__.py 100.00% <100.00%> (ø)
e3fp/fingerprint/metrics/array_metrics.py 85.43% <100.00%> (-2.49%) ⬇️
e3fp/fingerprint/fprint.py 54.95% <0.00%> (+0.17%) ⬆️
e3fp/fingerprint/db.py 76.92% <0.00%> (+0.38%) ⬆️
e3fp/conformer/protonation.py 10.98% <0.00%> (+10.98%) ⬆️
e3fp/fingerprint/generate.py 14.44% <0.00%> (+14.44%) ⬆️
e3fp/pipeline.py 28.20% <0.00%> (+28.20%) ⬆️

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@sethaxen sethaxen merged commit fdf1417 into master Dec 21, 2022
@sethaxen sethaxen deleted the cosineasarray branch December 21, 2022 13:48
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2 participants