Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Konnektor integration #927

Open
wants to merge 18 commits into
base: main
Choose a base branch
from
Open

Konnektor integration #927

wants to merge 18 commits into from

Commits on Nov 6, 2024

  1. draft for Konnektor integration

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    7017c40 View commit details
    Browse the repository at this point in the history

  2. draft for Konnektor integration

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    d08ceb1 View commit details
    Browse the repository at this point in the history

  3. changing back to mappers iterable as parameter

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    493297b View commit details
    Browse the repository at this point in the history

  4. consistently using Konnektor also in loading fep or orion net

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    1263948 View commit details
    Browse the repository at this point in the history

  5. adding handles for Konnektor functionality.

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    71405d9 View commit details
    Browse the repository at this point in the history

  6. used black for formatting.

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    393c020 View commit details
    Browse the repository at this point in the history

  7. used black for formatting.

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    0489d93 View commit details
    Browse the repository at this point in the history

  8. Update environment.yml

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    56b4614 View commit details
    Browse the repository at this point in the history

  9. Update test_network_planning.py 

    fix for tests
    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    529ef4b View commit details
    Browse the repository at this point in the history

  10. fixes for unittests: 

    - fix removing the central ligand from list.
    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    fca1acd View commit details
    Browse the repository at this point in the history

  11. Update test_network_planning.py 

    remove test for testing if a central component is part of the other component list. This can not happen anymore with the current Konnektor implementation, therefore I propose removing the test.
    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    07e8fde View commit details
    Browse the repository at this point in the history

  12. updating docstrings

    @atravitz
    atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    281b6c1 View commit details
    Browse the repository at this point in the history

  13. adjusting n_processes docstring language

    @atravitz
    atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    eca8154 View commit details
    Browse the repository at this point in the history

  14. fixing central_ligand default

    @atravitz
    atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    13fd51f View commit details
    Browse the repository at this point in the history

  15. rename mappers to mapper to avoid api break

    @atravitz
    atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    16ee8e1 View commit details
    Browse the repository at this point in the history

  16. Revert "rename mappers to mapper to avoid api break" 

    This reverts commit bf82085.
    @atravitz
    atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    dc63ad8 View commit details
    Browse the repository at this point in the history

  17. fixing mapper/s to avoid api break

    @atravitz
    atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    46986af View commit details
    Browse the repository at this point in the history

  18. switching arg names from 'ligands' to new 'components' keyword to mat… 

    …ch konnektor
    @atravitz
    atravitz committed Nov 6, 2024
    Configuration menu
    Copy the full SHA
    24a7abd View commit details
    Browse the repository at this point in the history