Code

integrate pdb prep into DR2#591

Code

Closed

DaniBodor wants to merge 7 commits intodevDeepRank/deeprank2:devfrom 509_pdbprep_dbodorDeepRank/deeprank2:509_pdbprep_dbodorCopy head branch name to clipboard

+129-1

Commits

Commits on Mar 12, 2024

• main function that writes new pdb files

  DaniBodor

  committed
  48c6a47

  Copy full SHA for 48c6a47

• add pruning pdb file (steps 1-3 from pdbprep)

  DaniBodor

  committed
  78e07af

  Copy full SHA for 78e07af

• style: ruff settings regarding TODOs

  DaniBodor

  committed
  845a892

  Copy full SHA for 845a892

• copy step 4 from pdbprep (selaltloc)

  DaniBodor

  committed
  8c43bbf

  Copy full SHA for 8c43bbf

• start refactoring step 4: select one of alternate locations

  DaniBodor

  committed
  13c43be

  Copy full SHA for 13c43be

• identify low occupancy records

  DaniBodor

  committed
  0ad1c9c

  Copy full SHA for 0ad1c9c

• use _find_low_occ_records to limit yield

  DaniBodor

  committed
  65f85d2

  Copy full SHA for 65f85d2