Shunyang2018's repositories
MSEntropy
Spectral entropy for mass spectrometry data.
ei_spectra_predictions
This repository contains the workflow and supporting information for "Quantum chemistry based prediction of electron ionization mass spectra for environmental chemicals".
Thermo-Raw-File-Reader
.NET DLL wrapper for reading Thermo .Raw files. Uses ThermoFisher.CommonCore NuGet packages provided by Thermo Fisher Scientific
massformer
Tandem Mass Spectrum Prediction with Graph Transformers
Libgen_stable
stable version of libgen
pf_1600_datanote
This repository gathers scripts used for the paper "Open and re-usable annotated mass spectrometry dataset of a chemodiverse collection of 1,600 plant extracts."
starter-hugo-portfolio-theme-1
Easily create your own portfolio website with Hugo.
sirius
SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
dgl-lifesci
Python package for graph neural networks in chemistry and biology
QCEIMS-analysis
python codes to analyse results generated by QCEIMS
PlotMS
Plot program for QCxMS spectrum plotting
Infomax-fingerprint
300 bit Infomax fingerprint from SMILEs code.
DLKcat
Deep learning and Bayesian approach applied to enzyme turnover number for the improvement of enzyme-constrained genome-scale metabolic models (ecGEMs) reconstruction
pymzML
pymzML - an interface between Python and mzML Mass spectrometry Files
3DInfomax
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
QCxMSi
Quantum mechanic mass spectrometry calculation program
canopus_treemap
CANOPUS visualization for Jupyter notebook
SpectralVisualization
A small tools to plot spectra.