Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Change peak properties to be based on molecule names #32

Merged
merged 5 commits into from
Jun 29, 2020

Conversation

MKoesters
Copy link
Owner

this allows to write two different (or same) molecules with the same chemical formula

  • key in peak properties is now molecule name
  • add new key chemical_formula in peak_properties dict
  • adapt all tests and example scripts to new data structure
  • execute all example scripts in tox
  • add min intensity in mzmml_params to remove extreme small intensities generated

this allows to write two different (or same) molecules with the same chemical formula

- key in peak properties is now molecule name
- add new key chemical_formula in peak_properties dict
- adapt all tests and example scripts to new data structure
- execute all example scripts in tox
- add min intensity in mzmml_params to remove extreme small intensities generated
@codecov
Copy link

codecov bot commented May 19, 2020

Codecov Report

Merging #32 into dev will increase coverage by 0.01%.
The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##              dev      #32      +/-   ##
==========================================
+ Coverage   99.61%   99.62%   +0.01%     
==========================================
  Files          16       16              
  Lines         770      805      +35     
==========================================
+ Hits          767      802      +35     
  Misses          3        3              
Impacted Files Coverage Δ
tests/test_lib.py 100.00% <ø> (ø)
smiter/lib.py 100.00% <100.00%> (ø)
smiter/params/default_params.py 100.00% <100.00%> (ø)
smiter/synthetic_mzml.py 98.60% <100.00%> (+0.14%) ⬆️
tests/test_synthetic_mzml.py 100.00% <100.00%> (ø)
smiter/fragmentation_functions.py 100.00% <0.00%> (ø)

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 e726648...56f2e80. Read the comment docs.

@MKoesters MKoesters merged commit 92b2b91 into dev Jun 29, 2020
MKoesters added a commit that referenced this pull request Jul 14, 2021
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant