Shunyang2018's repositories
QCEIMS-analysis
python codes to analyse results generated by QCEIMS
3DInfomax
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
canopus_treemap
CANOPUS visualization for Jupyter notebook
dgl-lifesci
Python package for graph neural networks in chemistry and biology
DLKcat
Deep learning and Bayesian approach applied to enzyme turnover number for the improvement of enzyme-constrained genome-scale metabolic models (ecGEMs) reconstruction
Infomax-fingerprint
300 bit Infomax fingerprint from SMILEs code.
Libgen_stable
stable version of libgen
ms2deepscore
Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity
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."
PlotMS
Plot program for QCxMS spectrum plotting
publication_fingerprint
Contains code for "“Comparative analysis of molecular fingerprint generation methods in drug synergy and sensitivity prediction"
pymzML
pymzML - an interface between Python and mzML Mass spectrometry Files
rxn_yields
Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26434/chemrxiv.13286741).
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)
Sitblite
Light-weight tight-binding framework
SpectralVisualization
A small tools to plot spectra.
starter-hugo-portfolio-theme-1
Easily create your own portfolio website with Hugo.