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CCTBX Conversion: Re-write all structure objects #235

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stephaniewankowicz opened this issue Jul 17, 2022 · 0 comments
Open

CCTBX Conversion: Re-write all structure objects #235

stephaniewankowicz opened this issue Jul 17, 2022 · 0 comments
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CCTBX enhancement New feature or request

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@stephaniewankowicz
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This is the largest change to the qFit code. The following structure objects need to be converted from qFit to CCBTX:

  1. structure
  2. conformer
  3. coordinate arrays (coor_set)
  4. b-factor arrays
  5. occupancy arrays

The functionality of structure objects sits within the structure folder.

We need to implement new ways to:

  1. extract specific residues based on resi/chain or icode
  2. extract and store coordinates, b-factors, and/or occupancies in separate arrays
  3. be able to mask out certain parts of a conformer object (for sampling purposes)
  4. assign values from each array back into a structure-like object
  5. combine conformers to create a larger structure object

This code exists in
qFit_protein.py
qFit_residue.py
qFit_ligand.py
qfit.py

The following functions in qfit.py will need to be changed:

get_conformers
update_conformers

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