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    12 repositories

    • ChI-SOM

      Public
      ChemInformatics SOM Toolkit
      Python
      •1•4•0•0•Updated Mar 27, 2026Mar 27, 2026

    • Frontiers_MedChem

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Mar 24, 2026Mar 24, 2026

    • smartdock

      Public
      Python
      •0•6•0•0•Updated Oct 2, 2025Oct 2, 2025

    • intro_pharma_ai

      Public
      A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
      machine-learningaideep-learning
      machine-learningaideep-learningcheminformaticsinstructions
      Jupyter Notebook
      •
      Other
      •36•164•5•0•Updated Sep 9, 2025Sep 9, 2025

    • PADIF-wf

      Public
      Python
      •1•1•0•0•Updated Jul 29, 2025Jul 29, 2025

    • myerson_results

      Public
      Proof-of-concept experiments to validate the us of Myerson values as XAI method for GNNs.
      Python
      •
      MIT License
      •1•2•0•0•Updated Jul 26, 2024Jul 26, 2024

    • myerson

      Public
      A python package to calculate Myerson values from game theory and use them as explanations for graph neural networks.
      Python
      •
      MIT License
      •1•11•2•0•Updated Jul 26, 2024Jul 26, 2024

    • staged-recipes

      Public
      A place to submit conda recipes before they become fully fledged conda-forge feedstocks
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •6k•0•0•0•Updated Jul 25, 2024Jul 25, 2024

    • .github

      Public
      0•0•0•0•Updated Sep 11, 2023Sep 11, 2023

    • neural_npfp

      Public
      Repository to recreate experiments and calculate the Neural Natural Product Fingerprint.
      cheminformaticspytorchfingerprints
      cheminformaticspytorchfingerprintsnatrual-products
      Python
      •2•5•0•0•Updated Apr 25, 2023Apr 25, 2023

    • ogb-hiv-benchmark

      Public
      Python
      •0•0•0•0•Updated Mar 24, 2022Mar 24, 2022

    • kinase_nnfp

      Public
      Code to generate kinase-specific fingerprints based on the ECFP4 1024bits
      Python
      •5•6•0•0•Updated Aug 23, 2021Aug 23, 2021
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