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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 267 58

  2. xyz2mol xyz2mol Public

    Converts an xyz file to an RDKit mol object

    Python 250 70

  3. molcalc molcalc Public

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

    HTML 87 20

  4. GB_GA GB_GA Public

    Graph-based genetic algorithm

    Python 85 30

  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 75 repositories
  • 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_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 1 0 Updated Nov 3, 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
  • MBH_CatalystDiscovery Public
    jensengroup/MBH_CatalystDiscovery’s past year of commit activity
    Jupyter Notebook 3 MIT 0 0 0 Updated Aug 9, 2024
  • mbh_catalyst_ga Public

    Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm

    jensengroup/mbh_catalyst_ga’s past year of commit activity
    Python 9 MIT 2 0 1 Updated Jul 15, 2024
  • GA_schrock Public

    Genetic algorithm for evolution of the Schrock catalyst.

    jensengroup/GA_schrock’s past year of commit activity
    Python 1 MIT 0 0 0 Updated Jun 18, 2024
  • genetic_algorithm_for_nitrogen_fixation Public

    Genetic algorithm for evolution of Mo based catalysts for nitrogen fixation

    jensengroup/genetic_algorithm_for_nitrogen_fixation’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Jun 18, 2024
  • UQ_validation_methods Public
    jensengroup/UQ_validation_methods’s past year of commit activity
    Python 6 MIT 2 0 1 Updated Jun 11, 2024
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