A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.

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[Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations

Pyteomics is a collection of lightweight and handy tools for Python that help to handle various sorts of proteomics data. Pyteomics provides a growing set of modules to facilitate the most common t…

Read popular mass spectrometry formats

《Hello 算法》：动画图解、一键运行的数据结构与算法教程。支持简中、繁中、English、日本語，提供 Python, Java, C++, C, C#, JS, Go, Swift, Rust, Ruby, Kotlin, TS, Dart 等代码实现

Tests statistical significance of clusters in Python

Bottom-up MS/MS interrogation & Experiment-specific global annotation

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

pca: A Python Package for Principal Component Analysis.

IsoCor: Isotope Correction for mass spectrometry labeling experiments

A game theoretic approach to explain the output of any machine learning model.

Matplotlib styles for scientific plotting

Simple extensions to matplotlib to (1) make plots suitable for scientific publication (2) make plots look better in general

Knowledge-Graph-UI (KG-UI) is an open-source web-based user interface built for KGs stored in Neo4j. The UI features Cypher queries for viewing immediate neighbors as well as shortest paths between…

Data cleaning for mass spectrometry data.

Statsmodels: statistical modeling and econometrics in Python

TidyMS: Tools for working with MS data in untargeted metabolomics

Fuzzy String Matching in Python

Fuzzy String Matching in Python

R package for MetaboAnalyst

Official git repository for Biopython (originally converted from CVS)

A collection of tools to download and process KEGG database

Statistical data visualization using matplotlib

add statistical significance annotations on seaborn plots. Further development of statannot, with bugfixes, new features, and a different API.

Statistical Analysis of Molecular Profile https://stattarget.github.io