judechang's repositories
ms2query
MS2Query - machine learning assisted library querying of MS/MS spectra
LLMBook-zh.github.io
《大语言模型》作者：赵鑫，李军毅，周昆，唐天一，文继荣
gt4sd-core
GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.
llama
Inference code for LLaMA models
ms-pred
Predicting tandem mass spectra from molecules
DeepGCN-RT
This repository correspond to the article: Deep Graph Convolutional Network for Small-Molecule Retention Time Prediction by Qiyue Kang et al.
molformer
Repository for MolFormer
XHS-Spider
小红书数据采集、网站图片、视频资源批量下载工具，颜值超高的数据采集工具（批量下载，视频提取，图片，去水印等）
stable-diffusion-ui
Easiest 1-click way to install and use Stable Diffusion on your computer. Provides a browser UI for generating images from text prompts and images. Just enter your text prompt, and see the generated image.
PeakDecoder
A workflow for metabolite identification and accurate profiling in multidimensional LC-IM-MS-DIA measurements. DOI: 10.5281/zenodo.
BUDDY
Bottom-up MS/MS interrogation & Experiment-specific global annotation
Web
Cherry VPN
MAGMa
eMetabolomics project: Mass Annotation based on in silico Generated Metabolites
PyFingerprint
Python tool for generate fingerprints of a molecule
sirius-1
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)
SpectralEntropy
The similarity score for spectral comparison
opentimsr
:exclamation: This is a read-only mirror of the CRAN R package repository. opentimsr — An Open-Source Loader for Bruker's timsTOF Data Files. Homepage: https://github.com/michalsta/opentims
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
adduct_formation
predicting adduct formation in mass spectrometry
massformer
Tandem Mass Spectrum Prediction with Graph Transformers
NetID
A global network optimization approach for untargeted LC-MS metabolomics data annotation and metabolite discovery
ClusterSheep
A CUDA accelerated MS2 spectral clustering and cluster visualization software.
ASKCOS
Software package for computer aided synthesis planning
best-of-ml-python
🏆 A ranked list of awesome machine learning Python libraries. Updated weekly.