YANGJJ93MS

alphatims

An open-source Python package for efficient accession and visualization of Bruker TimsTOF raw data from the Mann Labs at the Max Planck Institute of Biochemistry.

asari

asari, metabolomics data preprocessing

Biodegradability_prediction

cddd

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.

CompTox-ExpoCast-httk

The R package "httk" provides free, open-source data and models for toxicokinetics. The models are designed to use chemical-specific in vitro (animal free) measurements. The predictions can be used for traditional dosimetry as well as in vivo-in vitro extrapolation (IVIVE). This repository is for reporting bugs and contributing enhancements.

DecoID

Metabolomics software for database-assisted deconvolution of MS/MS spectra

deimos

This is for exploring the DEIMoS system

EI-spectra-prediction

ExPMRM

FBMN-STATS

FBMN-STATS: A hitchhiker's guide to statistical analysis of Feature-based Molecular Networks

YANGJJ93MS/alphatims

An open-source Python package for efficient accession and visualization of Bruker TimsTOF raw data from the Mann Labs at the Max Planck Institute of Biochemistry.

YANGJJ93MS/asari

asari, metabolomics data preprocessing

YANGJJ93MS/Biodegradability_prediction

YANGJJ93MS/cddd

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.

YANGJJ93MS/CompTox-ExpoCast-httk

The R package "httk" provides free, open-source data and models for toxicokinetics. The models are designed to use chemical-specific in vitro (animal free) measurements. The predictions can be used for traditional dosimetry as well as in vivo-in vitro extrapolation (IVIVE). This repository is for reporting bugs and contributing enhancements.

YANGJJ93MS/DecoID

Metabolomics software for database-assisted deconvolution of MS/MS spectra

YANGJJ93MS/deimos

This is for exploring the DEIMoS system

YANGJJ93MS/EI-spectra-prediction

YANGJJ93MS/ExPMRM

YANGJJ93MS/FBMN-STATS

FBMN-STATS: A hitchhiker's guide to statistical analysis of Feature-based Molecular Networks

YANGJJ93MS/GNN_RT_ESI

Transfering_RT_to_ESI

YANGJJ93MS/hello-algo

《Hello 算法》：动画图解、一键运行的数据结构与算法教程，支持 Java, C++, Python, Go, JS, TS, C#, Swift, Rust, Dart, Zig 等语言。

YANGJJ93MS/Manuscript-DNNs-for-Classification-of-LCMS-Peaks

Code associated with the manuscript: Deep Neural Networks for Classification of LC-MS Spectral Peaks

YANGJJ93MS/Miscell

Mining Information from Single-Cell high-throughput transcriptome data

YANGJJ93MS/NTAprioritization

YANGJJ93MS/Pseudo-MRM-library

YANGJJ93MS/pyopenms-docs

pyOpenMS readthedocs documentation, additional utilities, addons, scripts, and examples.

YANGJJ93MS/tutorials