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hplc-py Public
Forked from cremerlab/hplc-pyA Python utility for the processing and quantification of chromatography data
Python GNU General Public License v3.0 UpdatedOct 29, 2025 -
Retention-Time-Prediction-for-Chromatographic-Enantioseparation Public
Forked from woshixuhao/Retention-Time-Prediction-for-Chromatographic-EnantioseparationThe dataset, code, and software for the paper 'Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhanced Graph Neural Network'
Python UpdatedOct 22, 2025 -
MSEntropy Public
Forked from YuanyueLi/MSEntropySpectral entropy for mass spectrometry data.
Python Apache License 2.0 UpdatedAug 8, 2025 -
WeChatMsg Public
Forked from tqjason/WeChatMsg提取微信聊天记录，将其导出成HTML、Word、CSV文档永久保存，对聊天记录进行分析生成年度聊天报告
Python MIT License UpdatedMay 20, 2025 -
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spectral_denoising Public
Forked from FanzhouKong/spectral_denoisingthis is the repository for publication contents for spectral denoising paper
Jupyter Notebook MIT License UpdatedNov 21, 2024 -
chemcrow-public Public
Forked from ur-whitelab/chemcrow-publicChemcrow
Python MIT License UpdatedApr 3, 2024 -
ei_spectra_predictions Public
Forked from RECETOX/ei_spectra_predictionsThis repository contains the workflow and supporting information for "Quantum chemistry based prediction of electron ionization mass spectra for environmental chemicals".
Jupyter Notebook MIT License UpdatedMar 22, 2024 -
Thermo-Raw-File-Reader Public
Forked from PNNL-Comp-Mass-Spec/Thermo-Raw-File-Reader.NET DLL wrapper for reading Thermo .Raw files. Uses ThermoFisher.CommonCore NuGet packages provided by Thermo Fisher Scientific
C# UpdatedFeb 6, 2024 -
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massformer Public
Forked from Roestlab/massformerTandem Mass Spectrum Prediction with Graph Transformers
Python BSD 2-Clause "Simplified" License UpdatedJan 24, 2024 -
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Libgen_stable Public
Forked from FanzhouKong/Libgen_stablestable version of libgen
Python Apache License 2.0 UpdatedMay 19, 2023 -
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pf_1600_datanote Public
Forked from mandelbrot-project/pf_1600_datanoteThis repository gathers scripts used for the paper "Open and re-usable annotated mass spectrometry dataset of a chemodiverse collection of 1,600 plant extracts."
Python GNU Affero General Public License v3.0 UpdatedNov 11, 2022 -
starter-hugo-portfolio-theme-1 Public template
Forked from HugoBlox/theme-portfolioEasily create your own portfolio website with Hugo.
SCSS UpdatedSep 25, 2022 -
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sirius Public
Forked from sirius-ms/siriusSIRIUS 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)
Java GNU Affero General Public License v3.0 UpdatedAug 30, 2022 -
dgl-lifesci Public
Forked from awslabs/dgl-lifesciPython package for graph neural networks in chemistry and biology
Python Apache License 2.0 UpdatedAug 17, 2022 -
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QCEIMS-analysis Public
python codes to analyse results generated by QCEIMS
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cosine_neutral_loss Public
Forked from bittremieux/cosine_neutral_lossJupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedJul 20, 2022 -
PlotMS Public
Forked from qcxms/PlotMSPlot program for QCxMS spectrum plotting
Fortran GNU Lesser General Public License v3.0 UpdatedJul 11, 2022
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