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University of Chinese Academy of Science
Stars
Mass spectrometry imaging molecular spatial probability maps.
Out-of-core statistical computing and signal processing
The similarity score for spectral comparison
Cloud engine and platform for metabolite annotation for imaging mass spectrometry
Reference pipeline for FDR-controlled metabolite annotation for imaging mass spectrometry
Python Implementation of the msiPL by Abdelmoula et al.
Autonomous and accurate clustering of co-localized ion images in a self-supervised manner.
Search spectral library with entropy similarity
HuanLab / BUDDY
Forked from Philipbear/BUDDY_MetabolomicsBottom-up MS/MS interrogation & Experiment-specific global annotation
A global network optimization approach for untargeted LC-MS metabolomics data annotation and metabolite discovery
MetEx is a tool to extract and annotate metabolites from liquid chromatography–mass spectrometry data.
Universal workbench incorporating msdial, msfinder, and mrmprobs
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An annotated implementation of the Transformer paper.
pyOpenMS readthedocs documentation, additional utilities, addons, scripts, and examples.
Tutorials to learn how to work with the RDKit