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@jensengroup

Jensen Group

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

Popular repositories

  1. propka Public

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

    Python 167 56

  2. xyz2mol Public

    Converts an xyz file to an RDKit mol object

    Python 167 48

  3. molcalc Public

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

    HTML 64 16

  4. GB_GA Public

    Graph-based genetic algorithm

    Python 57 29

  5. GB-GM Public

    Graph-based generative model

    Python 15 4

  6. fragbuilder is a tool to create, setup and analyze QM calculations on peptides.

    Python 12 9

Repositories

  • HeckQM Public

    A QM-based workflow for determining the regioselectivity of palladium-catalyzed Heck reactions.

    Jupyter Notebook 1 MIT 1 0 0 Updated Sep 30, 2022
  • molcalc Public

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

    HTML 64 MIT 16 11 0 Updated Sep 15, 2022
  • Jupyter Notebook 2 MIT 2 0 0 Updated Aug 11, 2022
  • propka Public

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

    Python 167 LGPL-2.1 56 26 0 Updated Aug 9, 2022
  • mbh_catalyst_ga Public

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

    Python 0 MIT 0 0 0 Updated Jul 22, 2022
  • xyz2mol Public

    Converts an xyz file to an RDKit mol object

    Python 167 MIT 48 4 5 Updated Jul 21, 2022
  • protonator Public

    Quick and dirty protonation

    Jupyter Notebook 9 MIT 0 0 0 Updated Jun 15, 2022
  • Jupyter Notebook 4 MIT 1 0 0 Updated Mar 15, 2022
  • RegioML Public

    RegioML predicts the regioselectivity of electrophilic aromatic substitution reactions using machine learning.

    Python 4 MIT 2 1 0 Updated Feb 15, 2022
  • Python 4 MIT 0 0 0 Updated Feb 10, 2022

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