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Propagate cluster related properties in caprieval #978

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merged 4 commits into from
Aug 26, 2024

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rvhonorato
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@rvhonorato rvhonorato commented Aug 23, 2024

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This PR adds the extraction and combination of cluster-related information from the models into the extract_data_from_capri_class method. I've also updated the test to cover this behaviour and added a deprecation notice to the soon-to-be-removed branch with less_io=false - see #970

Also keep in mind that this retrieval of clustering information should not be done via the model object - by doing this we are breaking the modular design by using the PDBFile object as means to transport information instead of the ontology object. Should be addressed in a separate PR tho

@rvhonorato rvhonorato added the m|caprieval Improvements in caprieval module label Aug 23, 2024
@rvhonorato rvhonorato self-assigned this Aug 23, 2024
@rvhonorato rvhonorato linked an issue Aug 23, 2024 that may be closed by this pull request
@rvhonorato rvhonorato marked this pull request as ready for review August 23, 2024 11:59
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@VGPReys VGPReys left a comment

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Should fix the bug

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@mgiulini mgiulini left a comment

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does not solve the code duplication problem but solves the bug

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does not solve the code duplication problem but solves the bug

You probably mean feature duplication, since the code is different. Again see #970, I've expanded the list to also include this sort of branching that causes feature duplication in relation to running modes

@rvhonorato rvhonorato merged commit 5afc200 into main Aug 26, 2024
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@rvhonorato rvhonorato deleted the 977-haddock3-analyse-keyerror branch August 26, 2024 08:30
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haddock3-analyse keyerror
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