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Konnektor integration#927

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RiesBen wants to merge 22 commits intomainOpenFreeEnergy/openfe:mainfrom KonnektorIntegrationOpenFreeEnergy/openfe:KonnektorIntegrationCopy head branch name to clipboard

+157-185

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Commits on Jan 8, 2025

• draft for Konnektor integration

  

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• draft for Konnektor integration

  

  RiesBen

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  5a44cbb

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• changing back to mappers iterable as parameter

  

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• consistently using Konnektor also in loading fep or orion net

  

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  377d3b0

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• adding handles for Konnektor functionality.

  

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• used black for formatting.

  

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• used black for formatting.

  

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• Update environment.yml

  

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• Update test_network_planning.py

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• fixes for unittests:

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• Update test_network_planning.py

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• updating docstrings

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• adjusting n_processes docstring language

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• fixing central_ligand default

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• rename mappers to mapper to avoid api break

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• Revert "rename mappers to mapper to avoid api break"

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• fixing mapper/s to avoid api break

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• switching arg names from 'ligands' to new 'components' keyword to match konnektor

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• reverting ordering change

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• fixing docstring

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Commits on Feb 25, 2025

• Merge branch 'main' into KonnektorIntegration

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• Merge branch 'main' into KonnektorIntegration

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