RECETOX recetox-xMSannotator issues

RECETOX / 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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issues

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Add `hmdbAllinf.rda` and `hmdbCompMZ.rda` as parquet files to the repo

#113 hechth opened 5 days ago
0
Supported r-arrow versions

#112 dpryan79 opened 1 year 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 3 years ago
0
Improve checks for reading compound table

#92 hechth opened 3 years ago
0
Error during theoretical isotopic pattern computation of ions

#91 hechth opened 3 years ago
4
Investigate effects of `filter.by` parameter

#90 hechth opened 3 years ago
0
Implemented advanced test for integration utils

#89 hechth closed 3 years ago
2
hotfix for data loading

#88 hechth closed 3 years ago
0
main: Setup codecov CI action

#87 hechth closed 1 year ago
0
main: Implement tests for advanced annotation

#86 hechth opened 3 years ago
0
main: Change advanced annotation to only include actually implemented steps (ending with isotope computation)

#85 hechth opened 3 years ago
0
main: Implement advanced testing for isotope computation

#84 hechth opened 3 years ago
0
Implement advanced annotation test case with all steps

#83 hechth closed 3 years ago
0
Added individual steps and test case for score computation with whole isotope table

#82 hechth closed 3 years ago
1
Update possible_issues.md

#81 hechth closed 3 years ago
0
merge main into october

#80 martenson closed 3 years ago
0
main: Change peak table reader to not rely on 'intensity' prefix for intensity columns

#79 maximskorik closed 3 years ago
9
Added 'name' column to compound table and removed optional columns

#78 hechth closed 3 years ago
0
Fixed bug which caused various formats of 1d vectors to fail

#77 hechth closed 3 years ago
0
main: Add functionality to obtain compound name from its chemical formula

#76 maximskorik closed 3 years ago
5
october: Adapter bugfix

#75 maximskorik closed 3 years ago
3
nn2 fails if dimension of data and clusters mismatch

#74 hechth closed 3 years ago
0
october: Add adapter to bind functionality of `main` and `master` branches

#73 maximskorik closed 3 years ago
2
Implement test case demonstrating expected usage of `get_chemscorev1.6.71`

#72 hechth closed 3 years ago
0
october: Added basic functionality for missing steps

#71 hechth closed 3 years ago
0
october: Adapt conda environment to install all required dependencies (except test requirements)

#70 hechth closed 3 years ago
0
Merge in steps 2-5 and their dependent files from `master`

#69 hechth closed 3 years ago
0
main: Add issue of parallel execution to the docs

#68 maximskorik closed 3 years ago
0
october: Create a comparison of the table with isotopes from `main` and `master` and write adapter function

#67 hechth closed 3 years ago
2
reintroduce updated dockerfile

#66 martenson closed 3 years ago
3
Stitch together October prototype version

#65 hechth closed 3 years ago
0
master: Refactored chemscore computation

#64 hechth closed 3 years ago
0