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chemosim-lab / ProLIF

Interaction Fingerprints for protein-ligand complexes and more
https://prolif.readthedocs.io
Apache License 2.0
372 stars 71 forks source link

Pi-stacking fix #97

Closed cbouy closed 2 years ago

cbouy commented 2 years ago

Fixes #68, #76

Changes the implementation for pi-stacking detection to a more accurate one.

codecov[bot] commented 2 years ago

Codecov Report

Merging #97 (0918f7b) into master (ad51a73) will decrease coverage by 0.67%. The diff coverage is 96.77%.

@@            Coverage Diff             @@
##           master      #97      +/-   ##
==========================================
- Coverage   95.58%   94.90%   -0.68%     
==========================================
  Files           9        9              
  Lines         997     1041      +44     
==========================================
+ Hits          953      988      +35     
- Misses         44       53       +9
Impacted Files Coverage Δ
prolif/fingerprint.py 96.41% <ø> (ø)
prolif/utils.py 99.03% <80.00%> (-0.97%) :arrow_down:
prolif/interactions.py 99.20% <98.24%> (-0.32%) :arrow_down:
prolif/plotting/network.py 92.57% <0.00%> (-3.06%) :arrow_down:

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