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  1. DENOPTIM DENOPTIM Public

    DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

    Java 35 10

  2. AutoCompChem AutoCompChem Public

    Tools for automated computational chemistry

    Java 2

  3. GM3DFragmenter GM3DFragmenter Public archive

    Toolbox for producing and managing molecular fragments for DENOPTIM

    Java 1

  4. workshop-May2022 workshop-May2022 Public

    Data for the hands-on workshop run in May 2022

    Python 1 1

  5. tutorials tutorials Public

    Collection of tutorials with DENOPTIM and co.

    Python 1

  6. dnptools dnptools Public

    Collection of Python utilities for working with DENOPTIM.

    Python 1

Repositories

Showing 10 of 11 repositories
  • DENOPTIM Public

    DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

    denoptim-project/DENOPTIM’s past year of commit activity
    Java 35 AGPL-3.0 10 20 0 Updated Dec 10, 2024
  • AutoCompChem Public

    Tools for automated computational chemistry

    denoptim-project/AutoCompChem’s past year of commit activity
    Java 2 AGPL-3.0 0 4 0 Updated Dec 2, 2024
  • catalyst_evaluator Public

    Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.

    denoptim-project/catalyst_evaluator’s past year of commit activity
    Jupyter Notebook 0 AGPL-3.0 0 0 0 Updated Sep 17, 2024
  • RemoteWorkersBridge Public

    Tools to create ssh bridges between a local client and remote computers (i.e., the workers) and use these bridges to send data, submit calculations to remote HPC workers, and retrieve the results.

    denoptim-project/RemoteWorkersBridge’s past year of commit activity
    Shell 0 GPL-3.0 0 1 0 Updated Jan 17, 2024
  • tutorials Public

    Collection of tutorials with DENOPTIM and co.

    denoptim-project/tutorials’s past year of commit activity
    Python 1 AGPL-3.0 0 0 0 Updated Apr 27, 2023
  • dnptools Public

    Collection of Python utilities for working with DENOPTIM.

    denoptim-project/dnptools’s past year of commit activity
    Python 1 AGPL-3.0 0 0 0 Updated Apr 19, 2023
  • denoptim_conda-forge_recipe Public Forked from conda-forge/staged-recipes

    A place to submit conda recipes before they become fully fledged conda-forge feedstocks

    denoptim-project/denoptim_conda-forge_recipe’s past year of commit activity
    Python 0 BSD-3-Clause 5,028 0 0 Updated Sep 6, 2022
  • GM3DFragmenter Public archive

    Toolbox for producing and managing molecular fragments for DENOPTIM

    denoptim-project/GM3DFragmenter’s past year of commit activity
    Java 1 AGPL-3.0 0 0 0 Updated Aug 22, 2022
  • conda-recipes Public

    Collection of rconda ecipes for packages hosted by the denoptim-project channel

    denoptim-project/conda-recipes’s past year of commit activity
    Batchfile 0 0 0 0 Updated May 16, 2022
  • workshop-May2022 Public

    Data for the hands-on workshop run in May 2022

    denoptim-project/workshop-May2022’s past year of commit activity
    Python 1 1 0 0 Updated May 11, 2022
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