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@bioexcel

BioExcel

Center of Excellence for Computational Biomolecular Research

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  1. biobb biobb Public

    Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools.

    Python 68 10

  2. gromacs-docker gromacs-docker Public

    Dockerfile for GROMACS

    Dockerfile 52 25

  3. gromacs-2022-cp2k-tutorial gromacs-2022-cp2k-tutorial Public

    Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface

    Makefile 44 9

  4. cp2K_qmmm_tutorials_for_biological_simulations cp2K_qmmm_tutorials_for_biological_simulations Public

    Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.

    Jupyter Notebook 26 8

  5. biobb_amber biobb_amber Public

    Biobb_amber is a BioBB category for AMBER MD package.

    Python 15 4

  6. biobb_structure_checking biobb_structure_checking Public

    Python 13 2

Repositories

Showing 10 of 128 repositories
  • biobb_vs Public

    Biobb_vs is the Biobb module collection to perform virtual screening studies.

    bioexcel/biobb_vs's past year of commit activity
    Python 2 Apache-2.0 3 0 0 Updated Oct 23, 2026
  • biobb_pdb_tools Public
    bioexcel/biobb_pdb_tools's past year of commit activity
    Python 0 Apache-2.0 0 1 0 Updated Oct 23, 2026
  • biobb_haddock Public

    biobb_haddock is the Biobb module collection to compute information-driven flexible protein-protein docking.

    bioexcel/biobb_haddock's past year of commit activity
    Python 2 Apache-2.0 0 2 0 Updated Oct 23, 2026
  • biobb_adapters Public

    Biobb_adapters is the Biobb module collection to use the building blocks with several workflow managers.

    bioexcel/biobb_adapters's past year of commit activity
    Common Workflow Language 0 Apache-2.0 5 6 0 Updated Oct 23, 2026
  • biobb_model Public

    Biobb_model is the Biobb module collection to check and model 3d structures, create mutations or reconstruct missing atoms.

    bioexcel/biobb_model's past year of commit activity
    Python 1 Apache-2.0 1 2 0 Updated Oct 23, 2026
  • D2.5-supplementary Public Forked from a-musengeri/D2.5-supplementary
    bioexcel/D2.5-supplementary's past year of commit activity
    Jupyter Notebook 0 1 0 0 Updated Oct 22, 2026
  • biobb_structure_checking Public
    bioexcel/biobb_structure_checking's past year of commit activity
    Python 13 Apache-2.0 2 3 0 Updated Oct 22, 2026
  • biobb_mem Public
    bioexcel/biobb_mem's past year of commit activity
    Python 0 Apache-2.0 0 3 0 Updated Oct 22, 2026
  • biobb Public

    Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools.

    bioexcel/biobb's past year of commit activity
    Python 68 Apache-2.0 10 2 0 Updated Oct 21, 2026
  • biobb_common Public

    Biobb_common is the base package required to use the biobb packages.

    bioexcel/biobb_common's past year of commit activity
    HTML 0 Apache-2.0 1 1 0 Updated Oct 19, 2026
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