Alternatives and similar repositories for DeepEI

Users that are interested in DeepEI are comparing it to the libraries listed below

• pnnl / darkchem
  ☆33Updated 10 months ago
• JosieHong / 3DMolMS
  [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations
  ☆23Updated 2 weeks ago
• XiminHu / mass-suite
  ☆28Updated last year
• matchms / ms2deepscore
  Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity
  ☆71Updated 2 months ago
• samgoldman97 / mist
  Encoding MS/MS spectra using formula transformers for inferring molecular properties
  ☆67Updated last year
• sebotic / cdk_pywrapper
  A Python wrapper for the Chemistry Development Kit (CDK)
  ☆38Updated last month
• meowcat / MSNovelist
  ☆71Updated last year
• hcji / PyCFMID
  This package is a python warpper for CFM-ID
  ☆13Updated 3 years ago
• JamesJeffryes / pyclassyfire
  A python client for the ClassyFire API
  ☆16Updated 5 years ago
• thejonaslab / rassp-public
  Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…
  ☆24Updated 2 years ago
• Elizachem / SMRT_transfer
  ☆11Updated 3 years ago
• murphy17 / graff-ms
  Efficiently predicting high resolution mass spectra with graph neural networks
  ☆30Updated 2 years ago
• domdfcoding / pynist
  PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.
  ☆22Updated 3 weeks ago
• FelixBaensch / MORTAR
  MOlecule fRagmenTAtion fRamework
  ☆27Updated last week
• merlin-ms / awesome-mass-spectral-libraries
  ☆22Updated last month
• christinadebruynkops / GLORYx
  Prediction of metabolites formed by phase I and phase II xenobiotic metabolism.
  ☆15Updated 3 years ago
• BAMeScience / fiora
  Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…
  ☆40Updated last week
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆19Updated 4 years ago
• thatchemistryguy / PyParse
  Automated analysis of LCMS data for high throughput chemistry experiments
  ☆22Updated 2 weeks ago
• hcji / PyFingerprint
  Python tool for generate fingerprints of a molecule
  ☆84Updated 4 months ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated 2 years ago
• YuanyueLi / FlashEntropySearch
  Flash entropy search
  ☆16Updated 2 years ago
• michaelwitting / RepoRT
  This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based …
  ☆55Updated 2 weeks ago
• samgoldman97 / mist-cf
  Predicting MS1 precursor chemical formula from MS/MS data
  ☆22Updated 2 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆23Updated last month
• pluskal-lab / MassSpecGym
  MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)
  ☆94Updated this week
• KavrakiLab / Spec2Mol
  ☆26Updated 2 years ago
• neilswainston / FragGenie
  ☆15Updated 4 years ago
• moltools / CineMol
  Direct-to-SVG small molecule drawer.
  ☆27Updated 8 months ago
• zhanghailiangcsu / MSBERT
  Improve the accuracy of database search by using BERT to embed MS/MS reasonably
  ☆18Updated last year