Qiong-Yang / GNN-RT

Related projects ⓘ

Alternatives and complementary repositories for GNN-RT

• Elizachem / SMRT_transfer
  ☆10Updated 2 years ago
• hcji / DeepMASS
  A known-to-unknown metabolite identification workflow
  ☆19Updated 4 years ago
• TieuLongPhan / SynTemp
  Graph based Reaction Template Extraction
  ☆19Updated last week
• JosieHong / 3DMolMS
  [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations
  ☆17Updated 2 months ago
• MRMkit / MRMkit
  ☆8Updated 2 months ago
• eMetaboHUB / FragHub
  ☆12Updated this week
• XiminHu / mass-suite
  ☆22Updated 9 months ago
• zhang-xuan1314 / MTL-BERT
  ☆21Updated 2 years ago
• murphy17 / graff-ms
  Efficiently predicting high resolution mass spectra with graph neural networks
  ☆24Updated last year
• Qiong-Yang / FastEI
  Ultra-fast and Accurate Spectrum Matching
  ☆24Updated 11 months ago
• HuanLab / ISFrag
  A bioinformatic tool facilitating automated in-source fragmentation identification
  ☆10Updated 2 years ago
• idrblab / NOREVA
  R Package for Systematic Optimization of Metabolomic Data Processing
  ☆17Updated last year
• merlin-ms / awesome-mass-spectral-libraries
  ☆14Updated 6 months ago
• sorenwacker / ms-peakonly
  Peak detection for untargeted metabolomics using Neural Network. High-level API based on peakonly by @Arseha.
  ☆14Updated 6 months ago
• AlzbetaTuerkova / Drug-Repurposing-in-KNIME
  An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data
  ☆14Updated 4 years ago
• pluskal-lab / DreaMS
  DreaMS (Deep Representations Empowering the Annotation of Mass Spectra)
  ☆21Updated last month
• hcji / PyCFMID
  This package is a python warpper for CFM-ID
  ☆11Updated 2 years ago
• pnnl / darkchem
  ☆31Updated last year
• BAMeScience / fiora
  Fiora is an in silico fragmentation algorithm for small compounds that produces simulated tandem mass spectra (MS/MS). The framework empl…
  ☆24Updated this week
• computational-metabolomics / msPurity
  R-package - Automated Evaluation of Precursor Ion Purity for Mass Spectrometry Based Fragmentation in Metabolomics
  ☆15Updated 6 months ago
• michaelwitting / RepoRT
  This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based …
  ☆38Updated this week
• matchms / ms2deepscore
  Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity
  ☆56Updated this week
• bihealth / NeatMS
  NeatMS is an open source python package for untargeted LCMS signal labelling and filtering.
  ☆28Updated 3 years ago
• zhengfj1994 / MetEx
  MetEx is a tool to extract and annotate metabolites from liquid chromatography–mass spectrometry data.
  ☆16Updated last year
• samgoldman97 / ms-pred
  Predicting tandem mass spectra from molecules
  ☆72Updated 10 months ago
• KavrakiLab / Spec2Mol
  ☆19Updated last year
• hcji / DeepEI
  Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks
  ☆34Updated 8 months ago
• mobiusklein / ms_peak_picker
  A small library to provide peak picking for software processing mass spectrometry data
  ☆20Updated 2 months ago
• idslme / IDSL_MINT
  A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data
  ☆17Updated 10 months ago
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆17Updated 3 years ago