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Optimization to gufe_to_digraph to avoid repeated traversals, calls to GufeTokenizable.to_shallow_dict #219

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merged 3 commits into from
Jan 9, 2024

Commits on Jan 6, 2024

  1. Optimization to gufe_to_digraph to avoid repeated traversals, calls…

    … to `GufeTokenizable.to_shallow_dict`
    
    Added use of a `shallow_dicts` index to avoid potentially expensive
    repeated calls of `GufeTokenizable.to_shallow_dict`, such as for
    `ProteinComponent`s. Also used as our check if we've already processed
    the object being visited to avoid going down its dependency tree again,
    avoiding repeated traversals.
    
    For an `AlchemicalNetwork` with ~1000 `ChemicalSystem`s and ~2000
    `Transformation`s, this optimization reduces `gufe_to_digraph` execution
    time from 6min 31s to 811ms.
    dotsdl committed Jan 6, 2024
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Commits on Jan 9, 2024

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  2. Black!

    dotsdl committed Jan 9, 2024
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