Closed yusuf1759 closed 1 week ago
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File Statements Missing Coverage Coverage
(new stmts)Lines missing
src/plinder/core
__init__.py
src/plinder/data
__init__.py
get_system_annotations.py
splits.py
131, 161-195, 290, 304-307, 704
src/plinder/data/pipeline
config.py
io.py
147-164, 172-181
utils.py
420-423, 450
src/plinder/data/utils/annotations
aggregate_annotations.py
1154-1155
get_ligand_validation.py
interaction_utils.py
ligand_utils.py
333, 429
rdkit_utils.py
save_utils.py
src/plinder/eval/docking
utils.py
Project Total
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The script here is very specific for PoseBusters format for deleaking - using format "{PDBID}{CCD_CODE}" with uppercase and only single atom. This would not work for the general case, eg. specifically chosen cases from PLINDER - using PLINDER system_id
. I would recommend moving this specific example tailored code to the notebook, and keep split.py
as general code.