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Changes and Updates For multiple Scripts. #1

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11 tasks
axiomcura opened this issue Feb 11, 2022 · 0 comments
Open
11 tasks

Changes and Updates For multiple Scripts. #1

axiomcura opened this issue Feb 11, 2022 · 0 comments
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enhancement New feature or request

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@axiomcura
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Here's the lists of scripts and their suggested changes and updates it requires.

strip.py

  • -r should not be required. Default should be removing everything
    but the protein. use -r for specific regions to conduct auto-imaging
  • create a flag for atom selection (default: None)

get_tm_resids.py

  • add help documentation
  • add tabulated print statment
  • add option to write out file -o (csv file)
  • edit documentation
  • Check PDBTM if it is being maintained

tm_consensus.py

  • implement remove_outlier() function
  • Check PDBTM if it is being maintained

traj2prmtop.py

  • make output name required
  • cpptraj executer block is hanging
@axiomcura axiomcura added the enhancement New feature or request label Feb 11, 2022
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