Alternatives and similar repositories for GNN-RT

Users that are interested in GNN-RT are comparing it to the libraries listed below

• Elizachem / SMRT_transfer
  ☆11Updated 3 years ago
• zhengfj1994 / PPGB_MS2
  ☆11Updated last year
• hcji / DeepEI
  Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks
  ☆36Updated last year
• KavrakiLab / Spec2Mol
  ☆27Updated 2 years ago
• JosieHong / 3DMolMS
  [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations
  ☆23Updated last month
• murphy17 / graff-ms
  Efficiently predicting high resolution mass spectra with graph neural networks
  ☆31Updated 2 years ago
• lvqiujie / Mol2Context-vec
  ☆13Updated 3 years ago
• akensert / GCN-retention-time-predictions
  Implementation of graph convolutional networks to predict chromatographic retention times.
  ☆15Updated 4 years ago
• MarklandGroup / NMR2Struct
  NMR structure elucidation
  ☆15Updated 5 months ago
• hcji / DeepMASS
  A known-to-unknown metabolite identification workflow
  ☆21Updated 5 years ago
• zqfang / drugai
  Graph Neural Networks for Drug Efficacy Prediction
  ☆11Updated 3 years ago
• hcji / PyCFMID
  This package is a python warpper for CFM-ID
  ☆13Updated 3 years ago
• XiminHu / mass-suite
  ☆29Updated last year
• FangpingWan / DeepCPI
  ☆17Updated 5 years ago
• samgoldman97 / mist
  Encoding MS/MS spectra using formula transformers for inferring molecular properties
  ☆68Updated last year
• AlzbetaTuerkova / Drug-Repurposing-in-KNIME
  An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data
  ☆15Updated 5 years ago
• merlin-ms / awesome-mass-spectral-libraries
  ☆22Updated 2 months ago
• zhang-xuan1314 / MTL-BERT
  ☆23Updated 3 years ago
• SimonLarsen / pdb_to_cm
  Compute protein contact map from PDB file.
  ☆11Updated 8 years ago
• thejonaslab / rassp-public
  Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…
  ☆25Updated 2 years ago
• zhanghailiangcsu / MSBERT
  Improve the accuracy of database search by using BERT to embed MS/MS reasonably
  ☆19Updated last year
• mohimanilab / molDiscovery
  ☆15Updated 4 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆23Updated 2 years ago
• Brandt-J / SpectraReconstruction
  ☆14Updated 3 years ago
• JinYSun / D-GCAN
  Methods of druglikeness prediction
  ☆16Updated 3 years ago
• yonghanyu / DeepSearch
  ☆20Updated 8 months ago
• pnnl / darkchem
  ☆33Updated 11 months ago
• yliuhz / PMAW
  Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"
  ☆10Updated 3 years ago
• meowcat / MSNovelist
  ☆72Updated last year
• sebotic / cdk_pywrapper
  A Python wrapper for the Chemistry Development Kit (CDK)
  ☆38Updated 3 months ago