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qcxms

Quantum mechanic mass spectrometry calculation program

rdkit

The official sources for the RDKit library

react-spectra-editor

An editor to View and Edit Chemical Spectra data (NMR, IR and MS).

real-esrgan

Real-ESRGAN aims at developing Practical Algorithms for General Image/Video Restoration.

reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

rmsd-tool

Tool to calculate the root mean square deviation between molecular structures

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

scinote-web

Open source electronic lab notebook (ELN) that helps you manage your laboratory work and stores all your experimental data in one place.

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)

spectra

Low level infrastructure to handle MS spectra

spectrochempy

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

spectrum_similarity

Scoring functions to compare MS/MS spectra

specxplore

tblite

Light-weight tight-binding framework

thermorawfileparser

Thermo RAW file parser that runs on Linux/Mac and all other platforms that support Mono

tonzhon-music

铜钟 (Tonzhon.com): 免费听歌; 没有直播, 社交, 广告, 干扰; 简洁纯粹, 资源丰富, 体验独特！(密码重置功能已回归)

try_pybind11

vimms

A framework to develop, test and optimise fragmentation strategies in LC-MS metabolomics

xtb

Semiempirical Extended Tight-Binding Program Package

xtb-python

Python API for the extended tight binding program package

zotero-addon-template

An addon/plugin template for Zotero.

zotero-updateifse

Green Frog https://github.com/redleafnew/zotero-updateifs 的easyScholar数据版。更新影响因子，其他一系列工具，详见Readme