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RECETOX / MFAssignR

The MFAssignR package was designed for multi-element molecular formula (MF) assignment of ultrahigh resolution mass spectrometry measurements. A number of tools for internal mass recalibration, MF assignment, signal-to-noise evaluation, and unambiguous formula selections are provided.
GNU General Public License v3.0
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Removed Halogen specific files and combined functionality where possible #32

Closed hechth closed 9 months ago

hechth commented 9 months ago

This PR removes the Halogen specific files and tries to combine the duplicated functions where possible. I also implemented a test for the MFAssign function since this one actually uses those functions which I combined or deleted in case they were identical to the base functions.

We have to decide whether we even need the wrapper for the purely organic molecules when thinking about Galaxy later on.

Ideally, the MFAssign function would re-use the code for MFAssignCHO, which I think it does not do at this stage, and then the code for various elements would call different functions etc.

Closes #15

codecov[bot] commented 9 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Comparison is base (039a376) 46.98% compared to head (66bae0d) 88.90%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #32 +/- ## =========================================== + Coverage 46.98% 88.90% +41.92% =========================================== Files 10 8 -2 Lines 4093 3931 -162 =========================================== + Hits 1923 3495 +1572 + Misses 2170 436 -1734 ```

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codecov-commenter commented 9 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Comparison is base (039a376) 46.98% compared to head (4f8c78a) 88.84%. Report is 3 commits behind head on master.

:exclamation: Current head 4f8c78a differs from pull request most recent head 80a7bce. Consider uploading reports for the commit 80a7bce to get more accurate results

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #32 +/- ## =========================================== + Coverage 46.98% 88.84% +41.85% =========================================== Files 10 8 -2 Lines 4093 3916 -177 =========================================== + Hits 1923 3479 +1556 + Misses 2170 437 -1733 ```

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:loudspeaker: Have feedback on the report? Share it here.