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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.

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

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。

manuscript-dnns-for-classification-of-lcms-peaks

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

miscell

Mining Information from Single-Cell high-throughput transcriptome data

ntaprioritization

pseudo-mrm-library

pyopenms-docs

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

tutorials