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aalto-ics-kepaco
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msms_rt_ssvm
Implementation of the LC-MS²Struct model published in the manuscript "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data" by Bach et al.
MIT License
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fix github workflow: set up python version for conda environment. pre…
#30
bachi55
closed
2 years ago
0
[fix] raise error if all requested XLogP3 values are nan, but imputat…
#29
bachi55
closed
2 years ago
0
Add support to load xlogp3 values from the MassBank db
#28
bachi55
closed
2 years ago
0
New features for (labeled) sequences
#27
bachi55
closed
2 years ago
0
Querying the label-space also returns different molecule identifiers …
#26
bachi55
closed
2 years ago
0
Return MAP estimate together with the max-marginals
#25
bachi55
closed
3 years ago
0
Develop
#24
bachi55
closed
3 years ago
0
Support loading a weighted sum of multiple MS2 scores
#23
bachi55
closed
3 years ago
0
Develop
#22
bachi55
closed
3 years ago
0
Add Zero-One loss based on molecule identifiers
#21
bachi55
closed
3 years ago
0
Bump to version 2.3.0
#20
bachi55
closed
3 years ago
0
Implement median heuristic for the RBF scale parameter
#19
bachi55
closed
3 years ago
0
Bump to version 2.1.0
#18
bachi55
closed
3 years ago
0
Allow loading the molecular descriptors as features for the Massbank DB
#17
bachi55
closed
3 years ago
0
More tests, small performance tweaks and synchronization with the paper
#16
bachi55
closed
3 years ago
0
Implement support for multple kernels
#15
bachi55
opened
3 years ago
0
Implement DB layout abstraction layer
#14
bachi55
closed
3 years ago
0
Feature counting fingerprint binarizer
#13
bachi55
closed
3 years ago
0
[patch] Catch MemoryError in '_I_jfeat_rsvm'
#12
bachi55
closed
3 years ago
0
Open questions regarding implementation details
#1
bachi55
opened
3 years ago
1
Structure-disjunct Cross-validation
#2
bachi55
opened
3 years ago
0
Add the spanning trees to the SequenceSample
#3
bachi55
opened
3 years ago
0
Improve general performance using caching and pre-processing
#4
bachi55
opened
3 years ago
0
Add Python logger
#5
bachi55
opened
3 years ago
0
Automatically generate documentation
#6
bachi55
opened
3 years ago
0
Re-implement message passing algorithm
#7
bachi55
opened
3 years ago
0
Implement averaged margins
#8
bachi55
opened
3 years ago
0
Add scoring function
#9
bachi55
opened
3 years ago
1
Do profiling of the fixed-ms2 score SSVM
#10
bachi55
opened
3 years ago
5
Add Stopping Criteria
#11
bachi55
opened
3 years ago
1