Pinned Repositories
3DInfomax
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
blog
bucket_api_heroku
canopus_treemap
CANOPUS visualization for Jupyter notebook
EICI
EXMD
GlycanDIAFinder
plot_msms_accurate
QCEIMS-analysis
python codes to analyse results generated by QCEIMS
shunyang.xyz
Shunyang2018's Repositories
Shunyang2018/EXMD
Shunyang2018/QCEIMS-analysis
python codes to analyse results generated by QCEIMS
Shunyang2018/EICI
Shunyang2018/plot_msms_accurate
Shunyang2018/3DInfomax
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
Shunyang2018/canopus_treemap
CANOPUS visualization for Jupyter notebook
Shunyang2018/cosine_neutral_loss
Shunyang2018/GlycanDIAFinder
Shunyang2018/shunyang.xyz
Shunyang2018/dgl-lifesci
Python package for graph neural networks in chemistry and biology
Shunyang2018/DLKcat
Deep learning and Bayesian approach applied to enzyme turnover number for the improvement of enzyme-constrained genome-scale metabolic models (ecGEMs) reconstruction
Shunyang2018/ei_spectra_predictions
This repository contains the workflow and supporting information for "Quantum chemistry based prediction of electron ionization mass spectra for environmental chemicals".
Shunyang2018/hugo-blog-theme
Shunyang2018/Infomax-fingerprint
300 bit Infomax fingerprint from SMILEs code.
Shunyang2018/Libgen_stable
stable version of libgen
Shunyang2018/massformer
Tandem Mass Spectrum Prediction with Graph Transformers
Shunyang2018/MSEntropy
Spectral entropy for mass spectrometry data.
Shunyang2018/NP-Classifier
Shunyang2018/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."
Shunyang2018/PlotMS
Plot program for QCxMS spectrum plotting
Shunyang2018/pymzML
pymzML - an interface between Python and mzML Mass spectrometry Files
Shunyang2018/QCxMSi
Quantum mechanic mass spectrometry calculation program
Shunyang2018/Reactor
Shunyang2018/Rearrangement_reaction
Shunyang2018/Shunyang2018
Shunyang2018/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)
Shunyang2018/SpectralVisualization
A small tools to plot spectra.
Shunyang2018/specXplore
Shunyang2018/starter-hugo-portfolio-theme-1
Easily create your own portfolio website with Hugo.
Shunyang2018/Thermo-Raw-File-Reader
.NET DLL wrapper for reading Thermo .Raw files. Uses ThermoFisher.CommonCore NuGet packages provided by Thermo Fisher Scientific