search

Acellera / moleculekit

MoleculeKit: Your favorite molecule manipulation kit
Other
198 stars 37 forks source link

Bondguesser #108

Closed stefdoerr closed 2 years ago

stefdoerr commented 2 years ago

WIP still. Need to add more tests and find the reason for differences (probably the ion radii need overwriting as well)

codecov[bot] commented 2 years ago

Codecov Report

Merging #108 (4107673) into main (bfce3ed) will increase coverage by 0.14%. The diff coverage is 97.82%.

:exclamation: Current head 4107673 differs from pull request most recent head 71e3699. Consider uploading reports for the commit 71e3699 to get more accurate results

@@            Coverage Diff             @@
##             main     #108      +/-   ##
==========================================
+ Coverage   76.29%   76.43%   +0.14%     
==========================================
  Files          55       56       +1     
  Lines       10626    10661      +35     
==========================================
+ Hits         8107     8149      +42     
+ Misses       2519     2512       -7
Impacted Files Coverage Δ
moleculekit/vmdparser.py 75.72% <ø> (-1.15%) :arrow_down:
moleculekit/bondguesser.py 97.59% <97.59%> (ø)
moleculekit/interactions/interactions.py 87.98% <100.00%> (-0.06%) :arrow_down:
moleculekit/molecule.py 75.80% <100.00%> (-0.02%) :arrow_down:
moleculekit/projections/metricshell.py 84.78% <100.00%> (-0.17%) :arrow_down:

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update bfce3ed...71e3699. Read the comment docs.