Alternatives and similar repositories for medusa

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

• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆57Updated 4 months ago
• sebotic / cdk_pywrapper
  A Python wrapper for the Chemistry Development Kit (CDK)
  ☆38Updated 4 months ago
• coleygroup / DiffMS
  ☆101Updated 6 months ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated 2 years ago
• AlBi-HHU / myopic-mces
  ☆18Updated 2 months ago
• OpenADMET / openadmet-toolkit
  Toolkit for large scale ADMET modelling
  ☆22Updated last week
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆31Updated 3 years ago
• gfm-collab / chemprop-IR
  ☆29Updated 4 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• rdkit / PREFER
  ☆29Updated 2 years ago
• pluskal-lab / MassSpecGym
  MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)
  ☆111Updated 2 months ago
• schwallergroup / fsscore
  ☆21Updated last year
• murphy17 / graff-ms
  Efficiently predicting high resolution mass spectra with graph neural networks
  ☆32Updated 2 years ago
• thatchemistryguy / PyParse
  Automated analysis of LCMS data for high throughput chemistry experiments
  ☆22Updated last month
• chemprop / chemprop_benchmark
  Chemprop benchmarking scripts and data for v1
  ☆31Updated last year
• Actelion / openchemlib-hyperspace
  substructure search in large combinatorial spaces using openchemlib
  ☆22Updated 2 weeks ago
• samgoldman97 / mist-cf
  Predicting MS1 precursor chemical formula from MS/MS data
  ☆23Updated 2 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆72Updated 10 months ago
• samgoldman97 / mist
  Encoding MS/MS spectra using formula transformers for inferring molecular properties
  ☆72Updated last year
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆48Updated last year
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆66Updated 7 months ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆24Updated 5 months ago
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆29Updated last year
• josiehong / awesome-smallmol-massspec-ml
  Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods
  ☆35Updated 2 weeks ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated 2 years ago
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆38Updated 2 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated 2 years ago
• moltools / CineMol
  Direct-to-SVG small molecule drawer.
  ☆31Updated 11 months ago
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆71Updated 8 months ago
• GLambard / SMILES-X
  Autonomous characterization of molecular compounds from small datasets without descriptors
  ☆45Updated 7 months ago