Alternatives and similar repositories for medusa

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

• gfm-collab / chemprop-IR
  ☆27Updated 4 years ago
• murphy17 / graff-ms
  Efficiently predicting high resolution mass spectra with graph neural networks
  ☆31Updated 2 years ago
• samgoldman97 / mist-cf
  Predicting MS1 precursor chemical formula from MS/MS data
  ☆23Updated 2 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆31Updated 3 years ago
• sebotic / cdk_pywrapper
  A Python wrapper for the Chemistry Development Kit (CDK)
  ☆38Updated 3 months ago
• thatchemistryguy / PyParse
  Automated analysis of LCMS data for high throughput chemistry experiments
  ☆22Updated 3 weeks ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆55Updated 2 months ago
• pluskal-lab / MassSpecGym
  MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)
  ☆103Updated 3 weeks ago
• coleygroup / DiffMS
  ☆95Updated 5 months ago
• sergsb / IUPAC2Struct
  IUPAC2Struct
  ☆37Updated last year
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆24Updated 3 months ago
• OpenADMET / openadmet-toolkit
  Toolkit for large scale ADMET modelling
  ☆21Updated this week
• Actelion / openchemlib-hyperspace
  substructure search in large combinatorial spaces using openchemlib
  ☆22Updated 4 months ago
• JosieHong / awesome-smallmol-massspec-ml
  Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods
  ☆34Updated 2 months ago
• samgoldman97 / mist
  Encoding MS/MS spectra using formula transformers for inferring molecular properties
  ☆68Updated last year
• schwallergroup / fsscore
  ☆21Updated last year
• JosieHong / 3DMolMS
  [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations
  ☆23Updated last month
• 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
• datamol-io / splito
  Machine Learning dataset splitting for life sciences.
  ☆36Updated last year
• coleygroup / ms-pred
  Predicting tandem mass spectra from molecules
  ☆115Updated this week
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆23Updated 2 years ago
• akensert / molgraph
  Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.
  ☆61Updated 3 months ago
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆64Updated 6 months ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆28Updated last year
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆70Updated 6 months ago
• pnnl / darkchem
  ☆33Updated 11 months ago
• XinhaoLi74 / MolPMoFiT
  ☆45Updated 3 years ago
• knu-lcbc / MolForge
  ☆29Updated 2 years ago