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DeepRank / deeprank2 Public

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Fork 14
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integrate pdb prep into DR2#591

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DaniBodor wants to merge 7 commits intodevDeepRank/deeprank2:devfrom

509_pdbprep_dbodorDeepRank/deeprank2:509_pdbprep_dbodorCopy head branch name to clipboard

Conversation Commits7 (7)Checks Files changed

Closed

integrate pdb prep into DR2#591
DaniBodor wants to merge 7 commits intodevfrom
509_pdbprep_dbodor

Commits

Commits on Mar 12, 2024

main function that writes new pdb files
DaniBodor
committed
add pruning pdb file (steps 1-3 from pdbprep)
DaniBodor
committed
style: ruff settings regarding TODOs
DaniBodor
committed
copy step 4 from pdbprep (selaltloc)
DaniBodor
committed
start refactoring step 4: select one of alternate locations
DaniBodor
committed
identify low occupancy records
DaniBodor
committed
use `_find_low_occ_records` to limit yield
DaniBodor
committed

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