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Konnektor integration #927

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Konnektor integration #927

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Commits on Nov 15, 2024

  1. draft for Konnektor integration

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 15, 2024
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  2. draft for Konnektor integration

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 15, 2024
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  3. changing back to mappers iterable as parameter

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 15, 2024
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  4. consistently using Konnektor also in loading fep or orion net

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 15, 2024
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  5. adding handles for Konnektor functionality.

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 15, 2024
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  6. used black for formatting.

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 15, 2024
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  7. used black for formatting.

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 15, 2024
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  8. Update environment.yml

    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 15, 2024
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  9. Update test_network_planning.py 

    fix for tests
    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 15, 2024
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  10. fixes for unittests: 

    - fix removing the central ligand from list.
    @RiesBen @atravitz
    RiesBen authored and atravitz committed Nov 15, 2024
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  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 15, 2024
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  12. updating docstrings

    @atravitz
    atravitz committed Nov 15, 2024
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  13. adjusting n_processes docstring language

    @atravitz
    atravitz committed Nov 15, 2024
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  14. fixing central_ligand default

    @atravitz
    atravitz committed Nov 15, 2024
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  15. rename mappers to mapper to avoid api break

    @atravitz
    atravitz committed Nov 15, 2024
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  16. Revert "rename mappers to mapper to avoid api break" 

    This reverts commit bf82085.
    @atravitz
    atravitz committed Nov 15, 2024
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  17. fixing mapper/s to avoid api break

    @atravitz
    atravitz committed Nov 15, 2024
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  18. switching arg names from 'ligands' to new 'components' keyword to mat… 

    …ch konnektor
    @atravitz
    atravitz committed Nov 15, 2024
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