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Adding a generic atom mapping scorer#306

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RiesBen wants to merge 16 commits intomainOpenFreeEnergy/gufe:mainfrom adding_atom_mapping_scorerOpenFreeEnergy/gufe:adding_atom_mapping_scorerCopy head branch name to clipboard

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Commits on Apr 17, 2024

• Adding a generic atom mapping scorer

  RiesBen

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• This is a start for a generic ligand network planner.

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Commits on Apr 18, 2024

• Update atom_mapping_scorer.py

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• Update ligand_network_planner.py

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Commits on Jun 11, 2024

• Update atom_mapping_scorer.py

  RiesBen

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• finalizing the setup interface for atom_mapping_scorer

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• adjusting catched error.

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• pep formatting

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• fix test

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• Update __init__.py

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• Merge branch 'main' into adding_atom_mapping_scorer

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• fix test

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Commits on Jul 26, 2024

• Merge branch 'main' into adding_ligand_network_planner

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Commits on Aug 27, 2024

• Update atom_mapping_scorer.py

  RiesBen

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• Merge branch 'adding_ligand_network_planner' into adding_atom_mapping_scorer

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• Merge branch 'main' into adding_atom_mapping_scorer

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