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Konnektor integration#927

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RiesBen wants to merge 19 commits intomainOpenFreeEnergy/openfe:mainfrom KonnektorIntegrationOpenFreeEnergy/openfe:KonnektorIntegrationCopy head branch name to clipboard

+159-187

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Commits on Nov 15, 2024

• draft for Konnektor integration

  

  RiesBen

  authored and

  atravitz

  committed
  569895a

• draft for Konnektor integration

  

  RiesBen

  authored and

  atravitz

  committed
  f73dea5

• changing back to mappers iterable as parameter

  

  RiesBen

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  atravitz

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  85f2ff4

• consistently using Konnektor also in loading fep or orion net

  

  RiesBen

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  atravitz

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  eab3238

• adding handles for Konnektor functionality.

  

  RiesBen

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  atravitz

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  639ef19

• used black for formatting.

  

  RiesBen

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  atravitz

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  d36d37d

• used black for formatting.

  

  RiesBen

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  atravitz

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  2e0878f

• Update environment.yml

  

  RiesBen

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  atravitz

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  92c5b7c

• Update test_network_planning.py

  Show description for 6a37703
  

  RiesBen

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  atravitz

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  6a37703

• fixes for unittests:

  Show description for be12620
  

  RiesBen

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  atravitz

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  be12620

• Update test_network_planning.py

  Show description for 6ef48f7
  

  RiesBen

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  atravitz

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  6ef48f7

• updating docstrings

  atravitz

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  92fc868

• adjusting n_processes docstring language

  atravitz

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  609ddc6

• fixing central_ligand default

  atravitz

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  69eea0d

• rename mappers to mapper to avoid api break

  atravitz

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  db191f4

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

  Show description for 7f0cfe1
  atravitz

  committed
  7f0cfe1

• fixing mapper/s to avoid api break

  atravitz

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  144d345

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

  atravitz

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  6d3e59a

Commits on Dec 9, 2024

• Merge branch 'main' into KonnektorIntegration

  atravitz

  authored
  96de81b