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@jensengroup

Jensen Group

Jan H. Jensen Research Group of the Department of Chemistry, University of Copenhagen

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  1. propka propka Public

    PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

    Python 276 61

  2. xyz2mol xyz2mol Public

    Converts an xyz file to an RDKit mol object

    Python 257 70

  3. molcalc molcalc Public

    MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online

    HTML 86 20

  4. GB_GA GB_GA Public

    Graph-based genetic algorithm

    Python 86 31

  5. GB-GM GB-GM Public

    Graph-based generative model

    Python 24 4

  6. protonator protonator Public

    Quick and dirty protonation

    Jupyter Notebook 16

Repositories

Showing 10 of 77 repositories
  • UQ_validation_methods Public
    jensengroup/UQ_validation_methods’s past year of commit activity
    Python 6 MIT 2 0 0 Updated Jan 28, 2025
  • MBH_CatalystDiscovery Public
    jensengroup/MBH_CatalystDiscovery’s past year of commit activity
    Jupyter Notebook 3 MIT 1 0 0 Updated Jan 28, 2025
  • xyz2mol_tm Public

    xyz2mol for transition metal complexes.

    jensengroup/xyz2mol_tm’s past year of commit activity
    Python 5 MIT 0 2 0 Updated Jan 22, 2025
  • xyz2mol Public

    Converts an xyz file to an RDKit mol object

    jensengroup/xyz2mol’s past year of commit activity
    Python 257 MIT 70 8 6 Updated Jan 22, 2025
  • ESNUEL_ML Public

    Estimating Nucleophilicity and Electrophilicity With Atom-Based Machine Learning Predictions of Methyl Affinities

    jensengroup/ESNUEL_ML’s past year of commit activity
    Jupyter Notebook 1 MIT 0 0 0 Updated Jan 11, 2025
  • regiotm Public
    jensengroup/regiotm’s past year of commit activity
    Python 0 0 0 0 Updated Jan 9, 2025
  • tmcat-design Public

    Code for the paper "Beyond Predefined Ligand Libraries: A Genetic Algorithm Approach for De Novo Discovery of Catalysts for the Suzuki Coupling Reactions"

    jensengroup/tmcat-design’s past year of commit activity
    Python 4 0 0 0 Updated Nov 15, 2024
  • ESNUEL Public

    Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities

    jensengroup/ESNUEL’s past year of commit activity
    Jupyter Notebook 10 MIT 0 2 0 Updated Oct 21, 2024
  • pKalculator Public
    jensengroup/pKalculator’s past year of commit activity
    Python 4 MIT 2 0 0 Updated Oct 10, 2024
  • HAlator Public
    jensengroup/HAlator’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Aug 18, 2024
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