resolution

Filter structure files by resolution rank.

GroupBy = Literal['uniprot_accession'] | None module-attribute

Type for grouping strategy in resolution-based filtering.

ResolutionFilterStatistics dataclass

Statistics for filtering files based on ranked structure resolution.

Parameters:

Name	Type	Description	Default
input_file	Path	The path to the input file.	required
uniprot_accession	str | None	UniProt accession used for grouping.	required
resolution	float	Resolution from the structure file.	required
total_residue_count	int	Total residues across the whole structure.	required
is_alphafold	bool	Whether the structure was predicted by AlphaFold.	required
passed	bool	Whether the file passed the ranking filter.	required
output_file	Path | None	The path to the output file, if passed.	required

copy_resolution_statistics(stats, output_dir, copy_method='copy')

Copy files for passed statistics and set their output_file path.

Parameters:

Name	Type	Description	Default
stats	Iterable[ResolutionFilterStatistics]	Statistics with passed already set.	required
output_dir	Path	Directory where passed files will be written.	required
copy_method	CopyMethod	How to copy passed files to output directory.	'copy'

Yields:

Type	Description
Generator[ResolutionFilterStatistics]	Statistics with output_file set for passed entries.

filter_files_on_resolution(input_files, output_dir, top, group_by='uniprot_accession', copy_method='copy')

Filter structure files by resolution rank.

AlphaFold structures are preferred over non-AlphaFold. Structures with lower resolution are preferred. If resolution is the same, structures with more residues are preferred. If resolution is missing, those structures are undesirable.

Parameters:

Name	Type	Description	Default
input_files	list[Path]	Structure files to rank and filter.	required
output_dir	Path	Directory where passed files will be written.	required
top	int	Maximum number of files to keep.	required
group_by	GroupBy	Ranking strategy. uniprot_accession applies top-N per accession. Structures without uniprot accession are never passed. None applies top-N globally.	'uniprot_accession'
copy_method	CopyMethod	How to copy passed files to output directory.	'copy'

Yields:

Type	Description
Generator[ResolutionFilterStatistics]	Objects describing the filtering result for each input file.

group_resolution_statistics(stats, top, group_by='uniprot_accession')

Rank stats by resolution and mark the top N as passed.

In group_by='uniprot_accession' mode, files with no UniProt accession are skipped with a warning and appended last. In group_by=None mode, all files are ranked globally and no missing-accession warnings are emitted.

AlphaFold structures are preferred over non-AlphaFold. Structures with lower resolution are preferred. If resolution is the same, structures with more residues are preferred. If resolution is missing, those structures are undesirable.

Parameters:

Name	Type	Description	Default
stats	Iterable[ResolutionFilterStatistics]	Resolution statistics to group and rank.	required
top	int	Maximum number of structures to pass.	required
group_by	GroupBy	Ranking strategy. uniprot_accession applies top-N per accession. Structures without uniprot accession are never passed. None applies top-N globally.	'uniprot_accession'

Returns:

Type	Description
list[ResolutionFilterStatistics]	All statistics with passed updated; skipped entries appended last.
list[ResolutionFilterStatistics]	The entries are sorted alphabetically by filename.

iter_resolution_statistics(input_files)

Load resolution statistics for each structure file.

Parameters:

Name	Type	Description	Default
input_files	Iterable[Path]	Structure files to read metadata from.	required

Yields:

Type	Description
Generator[ResolutionFilterStatistics]	Statistics objects with metadata filled in; passed is always
Generator[ResolutionFilterStatistics]	False and output_file is always None.

resolution_sort_key(stats)

Sort key for resolution-based filtering.

AlphaFold structures are preferred over non-AlphaFold. Structures with lower resolution are preferred. If resolution is the same, structures with more residues are preferred. If resolution is missing, those structures are undesirable.

Output is deterministic and sorted alphabetically by filename.