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Refactor Query classes #480

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DaniBodor opened this issue Sep 4, 2023 · 2 comments · Fixed by #492
Closed

Refactor Query classes #480

DaniBodor opened this issue Sep 4, 2023 · 2 comments · Fixed by #492
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blocking This issue blocks the others priority Solve this first Query query module related issues

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@DaniBodor
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DaniBodor commented Sep 4, 2023

Create a parent class, which has an argument for the resolution and child classes for PPI and Variants.

@DaniBodor DaniBodor added priority Solve this first Query query module related issues labels Sep 4, 2023
@DaniBodor DaniBodor self-assigned this Sep 5, 2023
@DaniBodor
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DaniBodor commented Sep 6, 2023

TO DO (if updates to this list are needed, will be done in #492 instead of here)

  • Move parameters to parent class
  • Switch to dataclasses
  • Unify atomic and residue version of each query into one
    • fix all tests, linting, READMEs, notebooks until here
  • Move as much as possible into parent class
    • Make main build function in parent, have specific helper functions in child classes.
    • Remove unbound functions or make them methods or parent if still useful.
    • Unify build methods for PPI and SVR (if possible)
  • Make sure all tests and external modules work with new classes
  • Update docstrings
    • Check how this should work with inheritance, what is listed in which docstring, etc
    • Check if it's possible to inherit docstrings.
      • Haven't found a nice way of doing this beyond the default for (data) classes
    • Check for all methods as well (not all necessarily require one).
  • Remove code related to inlcuding hydrogens
    • check that this is indeed OK
  • Clarify distance_cutoff vs radius across different Query classes (see here)
  • Resolve conflicts with docs: type hinting and docstrings in molstruct #497
    • Potentially others
  • Check all #TODOs throughout script
  • Refactor duplicate code from buildgraph module
    • Will be a new PR.
    • Unify build_atomic_graph and build_residue_graph into single function with resolution kw
    • Check for other instances

@gcroci2 gcroci2 added the blocking This issue blocks the others label Sep 6, 2023
@DaniBodor DaniBodor linked a pull request Sep 18, 2023 that will close this issue
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This issue is stale because it has been open for 30 days with no activity.

@github-actions github-actions bot added the stale issue not touched from too much time label Oct 25, 2023
@DaniBodor DaniBodor removed the stale issue not touched from too much time label Oct 31, 2023
@gcroci2 gcroci2 added the SS label Jan 10, 2024
@gcroci2 gcroci2 closed this as completed Jan 10, 2024
@gcroci2 gcroci2 removed the SS label Jan 15, 2024
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Labels
blocking This issue blocks the others priority Solve this first Query query module related issues
2 participants