chain
Filter structure files by chain.
filter_file_on_chain(file_and_chain, output_dir, out_chain='A', chain_system='auth', copy_method='copy', force=False)
Filter a single structure file by chain.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
file_and_chain
|
tuple[Path, str]
|
Tuple of (structure file path, chain ID to keep).
The chain ID is interpreted according to the |
required |
output_dir
|
Path
|
The directory where the filtered file will be written. |
required |
out_chain
|
str
|
Under what name to write the kept chain. The chain system id is 'auth'. |
'A'
|
chain_system
|
ChainIdSystem
|
System for the given chain ids in |
'auth'
|
copy_method
|
CopyMethod
|
How to copy when a direct copy is possible. |
'copy'
|
force
|
bool
|
Rewrite existing single-chain outputs and overwrite existing output files. |
False
|
filter_files_on_chain(file2chains, output_dir, out_chain='A', chain_system='auth', scheduler_address=None, copy_method='copy', force=False)
Filter mmcif/PDB files by chain.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
file2chains
|
Collection[tuple[Path, str]]
|
Which chain to keep for each PDB file. First item is the PDB file path, second item is the chain ID. |
required |
output_dir
|
Path
|
The directory where the filtered files will be written. |
required |
out_chain
|
str
|
Under what name to write the kept chain. |
'A'
|
chain_system
|
ChainIdSystem
|
System for the given chain ids. |
'auth'
|
scheduler_address
|
SchedulerAddress
|
The address of the Dask scheduler.
If not provided, will create a local cluster.
If set to |
None
|
copy_method
|
CopyMethod
|
How to copy when a direct copy is possible. |
'copy'
|
force
|
bool
|
Rewrite existing single-chain outputs and overwrite existing output files. |
False
|
Returns:
| Type | Description |
|---|---|
list[ChainFilterStatistics]
|
Result of the filtering process. |