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RECETOX
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recetox-xMSannotator
This is a custom adaptation of the original version of xMSannotator. It is a complete rewrite of the original functionality, following the same program structure.
GNU General Public License v3.0
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Supported r-arrow versions
#112
dpryan79
opened
11 months ago
1
Add small test case for advanced annotation
#111
xtrojak
closed
1 year ago
1
Create minimal test case for advanced annotation
#110
xtrojak
closed
1 year ago
0
Allow other input formats
#109
xtrojak
closed
1 year ago
1
Change conda env pinning
#108
xtrojak
closed
1 year ago
1
Update environment-dev.yaml
#107
hechth
closed
1 year ago
1
Simplify conda environment
#106
hechth
closed
1 year ago
0
Make sure dependencies in DESCRIPTION are in sync with conda
#105
xtrojak
closed
1 year ago
0
Disable code coverage for c++ code
#104
xtrojak
closed
1 year ago
1
Release 0.10.0
#103
xtrojak
closed
1 year ago
0
Change package structure
#102
xtrojak
closed
1 year ago
1
Error running covr::codecov in CI
#101
xtrojak
closed
1 year ago
0
Fix tests after october branch merge
#100
xtrojak
closed
1 year ago
8
fix tests
#99
hechth
closed
1 year ago
8
Merge october into main
#98
hechth
closed
1 year ago
0
Update repository folder structure to comply with normal package outline
#97
hechth
closed
1 year ago
0
Improve isotopic pattern matching based on resolution
#96
hechth
opened
2 years ago
0
Peak correlation matrix: Likely to go out of bounds for large peak tables
#95
hechth
opened
2 years ago
3
main: update with October developments
#94
hechth
closed
1 year ago
1
Error in confidence level estimation
#93
hechth
opened
2 years ago
0
Improve checks for reading compound table
#92
hechth
opened
2 years ago
0
Error during theoretical isotopic pattern computation of ions
#91
hechth
opened
2 years ago
4
Investigate effects of `filter.by` parameter
#90
hechth
opened
2 years ago
0
Implemented advanced test for integration utils
#89
hechth
closed
2 years ago
2
hotfix for data loading
#88
hechth
closed
2 years ago
0
main: Setup codecov CI action
#87
hechth
closed
1 year ago
0
main: Implement tests for advanced annotation
#86
hechth
opened
2 years ago
0
main: Change advanced annotation to only include actually implemented steps (ending with isotope computation)
#85
hechth
opened
2 years ago
0
main: Implement advanced testing for isotope computation
#84
hechth
opened
2 years ago
0
Implement advanced annotation test case with all steps
#83
hechth
closed
2 years ago
0
Added individual steps and test case for score computation with whole isotope table
#82
hechth
closed
2 years ago
1
Update possible_issues.md
#81
hechth
closed
2 years ago
0
merge main into october
#80
martenson
closed
2 years ago
0
main: Change peak table reader to not rely on 'intensity' prefix for intensity columns
#79
maximskorik
closed
2 years ago
9
Added 'name' column to compound table and removed optional columns
#78
hechth
closed
2 years ago
0
Fixed bug which caused various formats of 1d vectors to fail
#77
hechth
closed
2 years ago
0
main: Add functionality to obtain compound name from its chemical formula
#76
maximskorik
closed
2 years ago
5
october: Adapter bugfix
#75
maximskorik
closed
2 years ago
3
nn2 fails if dimension of data and clusters mismatch
#74
hechth
closed
2 years ago
0
october: Add adapter to bind functionality of `main` and `master` branches
#73
maximskorik
closed
2 years ago
2
Implement test case demonstrating expected usage of `get_chemscorev1.6.71`
#72
hechth
closed
2 years ago
0
october: Added basic functionality for missing steps
#71
hechth
closed
2 years ago
0
october: Adapt conda environment to install all required dependencies (except test requirements)
#70
hechth
closed
2 years ago
0
Merge in steps 2-5 and their dependent files from `master`
#69
hechth
closed
2 years ago
0
main: Add issue of parallel execution to the docs
#68
maximskorik
closed
2 years ago
0
october: Create a comparison of the table with isotopes from `main` and `master` and write adapter function
#67
hechth
closed
2 years ago
2
reintroduce updated dockerfile
#66
martenson
closed
2 years ago
3
Stitch together October prototype version
#65
hechth
closed
2 years ago
0
master: Refactored chemscore computation
#64
hechth
closed
2 years ago
0
master: Refactoring of multilevelannotation step 5
#63
maximskorik
closed
2 years ago
5
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