BioBB PDB Command Line Help
Generic usage:
biobb_command [-h] --config CONFIG --input_file(s) <input_file(s)> --output_file <output_file>
Biobb_pdb_fetch
Downloads a structure in PDB format from the RCSB website.
Get help
Command:
biobb_pdb_fetch -h
usage: biobb_pdb_fetch [-h] --config CONFIG --output_file_path OUTPUT_FILE_PATH
Downloads a structure in PDB format from the RCSB website.
optional arguments:
-h, --help show this help message and exit
--config CONFIG Configuration file
required arguments:
--output_file_path OUTPUT_FILE_PATH
Description for the output file path. Accepted formats: zip.
I / O Arguments
Syntax: input_argument (datatype) : Definition
Config input / output arguments for this building block:
output_file_path (string): PDB file of the protein selected. File type: output. Sample file. Accepted formats: PDB
Config
Syntax: input_parameter (datatype) - (default_value) Definition
Config parameters for this building block:
pdbid (string): (1aki) ID of the protein..
biounit (string): (False) Allows downloading the (first) biological structure if selected..
binary_path (string): (pdb_fetch) Path to the pdb_fetch executable binary..
remove_tmp (boolean): (True) Remove temporal files..
restart (boolean): (False) Do not execute if output files exist..
YAML
Common config file
properties:
biounit: false
pdbid: 1nmr
Command line
biobb_pdb_fetch --config config_biobb_pdb_fetch.yml --output_file_path ref_pdb_fetch.pdb
JSON
Common config file
{
"properties": {
"pdbid": "1nmr",
"biounit": false
}
}
Command line
biobb_pdb_fetch --config config_biobb_pdb_fetch.json --output_file_path ref_pdb_fetch.pdb
Biobb_pdb_delhetatm
Removes all HETATM records in the PDB file.
Get help
Command:
biobb_pdb_delhetatm -h
usage: biobb_pdb_delhetatm [-h] --config CONFIG --input_file_path INPUT_FILE_PATH --output_file_path OUTPUT_FILE_PATH
Removes all HETATM records in the PDB file.
optional arguments:
-h, --help show this help message and exit
--config CONFIG Configuration file
required arguments:
--input_file_path INPUT_FILE_PATH
Description for the first input file path. Accepted formats: pdb.
--output_file_path OUTPUT_FILE_PATH
Description for the output file path. Accepted formats: pdb.
I / O Arguments
Syntax: input_argument (datatype) : Definition
Config input / output arguments for this building block:
input_file_path (string): PDB file. File type: input. Sample file. Accepted formats: PDB
output_file_path (string): PDB file with all HETATM records removed. File type: output. Sample file. Accepted formats: PDB
Config
Syntax: input_parameter (datatype) - (default_value) Definition
Config parameters for this building block:
binary_path (string): (pdb_delhetatm) Path to the pdb_delhetatm executable binary..
remove_tmp (boolean): (True) Remove temporal files..
restart (boolean): (False) Do not execute if output files exist..
YAML
Common config file
properties:
remove_tmp: false
Command line
biobb_pdb_delhetatm --config config_biobb_pdb_delhetatm.yml --input_file_path input_pdb_delhetatm.pdb --output_file_path ref_pdb_delhetatm.pdb
JSON
Common config file
{
"properties": {
"remove_tmp": false
}
}
Command line
biobb_pdb_delhetatm --config config_biobb_pdb_delhetatm.json --input_file_path input_pdb_delhetatm.pdb --output_file_path ref_pdb_delhetatm.pdb
Biobb_pdb_tidy
Modifies the file to adhere (as much as possible) to the format specifications.
Get help
Command:
biobb_pdb_tidy -h
usage: biobb_pdb_tidy [-h] --config CONFIG --input_file_path INPUT_FILE_PATH --output_file_path OUTPUT_FILE_PATH
Modifies the file to adhere (as much as possible) to the format specifications.
optional arguments:
-h, --help show this help message and exit
--config CONFIG Configuration file
required arguments:
--input_file_path INPUT_FILE_PATH
Description for the first input file path. Accepted formats: pdb.
--output_file_path OUTPUT_FILE_PATH
Description for the output file path. Accepted formats: pdb.
I / O Arguments
Syntax: input_argument (datatype) : Definition
Config input / output arguments for this building block:
input_file_path (string): PDB file. File type: input. Sample file. Accepted formats: PDB
output_file_path (string): PDB file modified according to the specifications. File type: output. Sample file. Accepted formats: PDB
Config
Syntax: input_parameter (datatype) - (default_value) Definition
Config parameters for this building block:
strict (boolean): (False) Does not add TER on chain breaks..
binary_path (string): (pdb_tidy) Path to the pdb_tidy executable binary..
remove_tmp (boolean): (True) Remove temporal files..
restart (boolean): (False) Do not execute if output files exist..
YAML
Common config file
properties:
strict: false
Command line
biobb_pdb_tidy --config config_biobb_pdb_tidy.yml --input_file_path input_pdb_tidy.pdb --output_file_path ref_pdb_tidy.pdb
JSON
Common config file
{
"properties": {
"strict": false
}
}
Command line
biobb_pdb_tidy --config config_biobb_pdb_tidy.json --input_file_path input_pdb_tidy.pdb --output_file_path ref_pdb_tidy.pdb
Biobb_pdb_chain
Modifies the chain identifier column of a PDB file.
Get help
Command:
biobb_pdb_chain -h
usage: biobb_pdb_chain [-h] --config CONFIG --input_file_path INPUT_FILE_PATH --output_file_path OUTPUT_FILE_PATH
Modifies the chain identifier column of a PDB file.
optional arguments:
-h, --help show this help message and exit
--config CONFIG Configuration file
required arguments:
--input_file_path INPUT_FILE_PATH
Description for the first input file path. Accepted formats: pdb.
--output_file_path OUTPUT_FILE_PATH
Description for the output file path. Accepted formats: pdb.
I / O Arguments
Syntax: input_argument (datatype) : Definition
Config input / output arguments for this building block:
input_file_path (string): PDB file. File type: input. Sample file. Accepted formats: PDB
output_file_path (string): PDB file with selected modified chain. File type: output. Sample file. Accepted formats: PDB
Config
Syntax: input_parameter (datatype) - (default_value) Definition
Config parameters for this building block:
chain (string): (A) Modifies the chain identifier column of a PDB file..
binary_path (string): (pdb_chain) Path to the pdb_chain executable binary..
remove_tmp (boolean): (True) Remove temporal files..
restart (boolean): (False) Do not execute if output files exist..
YAML
Common config file
properties:
chain: A
Command line
biobb_pdb_chain --config config_biobb_pdb_chain.yml --input_file_path input_pdb_chain.pdb --output_file_path ref_pdb_chain.pdb
JSON
Common config file
{
"properties": {
"chain": "A"
}
}
Command line
biobb_pdb_chain --config config_biobb_pdb_chain.json --input_file_path input_pdb_chain.pdb --output_file_path ref_pdb_chain.pdb
Biobb_pdb_seg
Modifies the segment identifier column of a PDB file.
Get help
Command:
biobb_pdb_seg -h
usage: biobb_pdb_seg [-h] --config CONFIG --input_file_path INPUT_FILE_PATH --output_file_path OUTPUT_FILE_PATH
Modifies the segment identifier column of a PDB file.
optional arguments:
-h, --help show this help message and exit
--config CONFIG Configuration file
required arguments:
--input_file_path INPUT_FILE_PATH
Description for the first input file path. Accepted formats: pdb.
--output_file_path OUTPUT_FILE_PATH
Description for the output file path. Accepted formats: pdb.
I / O Arguments
Syntax: input_argument (datatype) : Definition
Config input / output arguments for this building block:
input_file_path (string): PDB file. File type: input. Sample file. Accepted formats: PDB
output_file_path (string): PDB file with segment identifier column modified. File type: output. Sample file. Accepted formats: PDB
Config
Syntax: input_parameter (datatype) - (default_value) Definition
Config parameters for this building block:
segment (string): (B) Default is an empty segment..
binary_path (string): (pdb_seg) Path to the pdb_seg executable binary..
remove_tmp (boolean): (True) Remove temporal files..
restart (boolean): (False) Do not execute if output files exist..
YAML
Common config file
properties:
segment: B
Command line
biobb_pdb_seg --config config_biobb_pdb_seg.yml --input_file_path input_pdb_seg.pdb --output_file_path ref_pdb_seg.pdb
JSON
Common config file
{
"properties": {
"segment": "B"
}
}
Command line
biobb_pdb_seg --config config_biobb_pdb_seg.json --input_file_path input_pdb_seg.pdb --output_file_path ref_pdb_seg.pdb
Biobb_pdb_mkensemble
Merges several PDB files into one multi-model (ensemble) file.
Get help
Command:
biobb_pdb_mkensemble -h
usage: biobb_pdb_mkensemble [-h] --config CONFIG --input_file_path INPUT_FILE_PATH --output_file_path OUTPUT_FILE_PATH
Merges several PDB files into one multi-model (ensemble) file.
optional arguments:
-h, --help show this help message and exit
--config CONFIG Configuration file
required arguments:
--input_file_path INPUT_FILE_PATH
Description for the first input file path. Accepted formats: pdb.
--output_file_path OUTPUT_FILE_PATH
Description for the output file path. Accepted formats: zip.
I / O Arguments
Syntax: input_argument (datatype) : Definition
Config input / output arguments for this building block:
input_file_path (string): ZIP file of selected proteins. File type: input. Sample file. Accepted formats: ZIP
output_file_path (string): Multi-model (ensemble) PDB file with input PDBs merged. File type: output. Sample file. Accepted formats: PDB
Config
Syntax: input_parameter (datatype) - (default_value) Definition
Config parameters for this building block:
binary_path (string): (pdb_mkensemble) Path to the pdb_mkensemble executable binary..
remove_tmp (boolean): (True) Remove temporal files..
restart (boolean): (False) Do not execute if output files exist..
YAML
Common config file
properties:
remove_tmp: false
Command line
biobb_pdb_mkensemble --config config_biobb_pdb_mkensemble.yml --input_file_path input_pdb_mkensemble1.pdb --output_file_path ref_pdb_mkensemble.pdb
JSON
Common config file
{
"properties": {
"remove_tmp": false
}
}
Command line
biobb_pdb_mkensemble --config config_biobb_pdb_mkensemble.json --input_file_path input_pdb_mkensemble1.pdb --output_file_path ref_pdb_mkensemble.pdb
Biobb_pdb_merge
Merges several PDB files into one.
Get help
Command:
biobb_pdb_merge -h
usage: biobb_pdb_merge [-h] --config CONFIG --input_file_path INPUT_FILE_PATH --output_file_path OUTPUT_FILE_PATH
Merges several PDB files into one.
optional arguments:
-h, --help show this help message and exit
--config CONFIG Configuration file
required arguments:
--input_file_path INPUT_FILE_PATH
Description for the first input file path. Accepted formats: pdb.
--output_file_path OUTPUT_FILE_PATH
Description for the output file path. Accepted formats: zip.
I / O Arguments
Syntax: input_argument (datatype) : Definition
Config input / output arguments for this building block:
input_file_path (string): ZIP file of selected protein. File type: input. Sample file. Accepted formats: ZIP
output_file_path (string): PDB file with input PDBs merged. File type: output. Sample file. Accepted formats: PDB
Config
Syntax: input_parameter (datatype) - (default_value) Definition
Config parameters for this building block:
binary_path (string): (pdb_merge) Path to the pdb_merge executable binary..
remove_tmp (boolean): (True) Remove temporal files..
restart (boolean): (False) Do not execute if output files exist..
YAML
Common config file
properties:
remove_tmp: false
Command line
biobb_pdb_merge --config config_biobb_pdb_merge.yml --input_file_path input_pdb_merge1.pdb --output_file_path ref_pdb_merge.pdb
JSON
Common config file
{
"properties": {
"remove_tmp": false
}
}
Command line
biobb_pdb_merge --config config_biobb_pdb_merge.json --input_file_path input_pdb_merge1.pdb --output_file_path ref_pdb_merge.pdb
Biobb_pdb_reres
Renumbers the residues of the PDB file starting from a given number (default 1).
Get help
Command:
biobb_pdb_reres -h
usage: biobb_pdb_reres [-h] --config CONFIG --input_file_path INPUT_FILE_PATH --output_file_path OUTPUT_FILE_PATH
Renumbers the residues of the PDB file starting from a given number (default 1).
optional arguments:
-h, --help show this help message and exit
--config CONFIG Configuration file
required arguments:
--input_file_path INPUT_FILE_PATH
Description for the first input file path. Accepted formats: pdb.
--output_file_path OUTPUT_FILE_PATH
Description for the output file path. Accepted formats: pdb.
I / O Arguments
Syntax: input_argument (datatype) : Definition
Config input / output arguments for this building block:
input_file_path (string): PDB file. File type: input. Sample file. Accepted formats: PDB
output_file_path (string): Renumbered PDB file by number of redisue selected. File type: output. Sample file. Accepted formats: PDB
Config
Syntax: input_parameter (datatype) - (default_value) Definition
Config parameters for this building block:
number (integer): (4) Number of the protein residue..
binary_path (string): (pdb_reres) Path to the pdb_reres executable binary..
remove_tmp (boolean): (True) Remove temporal files..
restart (boolean): (False) Do not execute if output files exist..
YAML
Common config file
properties:
number: 4
Command line
biobb_pdb_reres --config config_biobb_pdb_reres.yml --input_file_path input_pdb_reres.pdb --output_file_path ref_pdb_reres.pdb
JSON
Common config file
{
"properties": {
"number": 4
}
}
Command line
biobb_pdb_reres --config config_biobb_pdb_reres.json --input_file_path input_pdb_reres.pdb --output_file_path ref_pdb_reres.pdb
Biobb_pdb_splitseg
Splits a PDB file into several, each containing one segment.
Get help
Command:
biobb_pdb_splitseg -h
usage: biobb_pdb_splitseg [-h] --config CONFIG --input_file_path INPUT_FILE_PATH --output_file_path OUTPUT_FILE_PATH
Splits a PDB file into several, each containing one segment.
optional arguments:
-h, --help show this help message and exit
--config CONFIG Configuration file
required arguments:
--input_file_path INPUT_FILE_PATH
Description for the input file path. Accepted formats: pdb.
--output_file_path OUTPUT_FILE_PATH
Description for the output file path. Accepted formats: zip.
I / O Arguments
Syntax: input_argument (datatype) : Definition
Config input / output arguments for this building block:
input_file_path (string): PDB file. File type: input. Sample file. Accepted formats: PDB
output_file_path (string): ZIP file containing all PDB files splited by protein segment. File type: output. Sample file. Accepted formats: ZIP
Config
Syntax: input_parameter (datatype) - (default_value) Definition
Config parameters for this building block:
binary_path (string): (pdb_splitseg) Path to the pdb_splitseg executable binary..
remove_tmp (boolean): (True) Remove temporal files..
restart (boolean): (False) Do not execute if output files exist..
YAML
Common config file
properties:
remove_tmp: false
Command line
biobb_pdb_splitseg --config config_biobb_pdb_splitseg.yml --input_file_path input_pdb_splitseg.pdb --output_file_path ref_pdb_splitseg.zip
JSON
Common config file
{
"properties": {
"remove_tmp": false
}
}
Command line
biobb_pdb_splitseg --config config_biobb_pdb_splitseg.json --input_file_path input_pdb_splitseg.pdb --output_file_path ref_pdb_splitseg.zip
Biobb_pdb_splitmodel
Splits a PDB file into several, each containing one MODEL.
Get help
Command:
biobb_pdb_splitmodel -h
usage: biobb_pdb_splitmodel [-h] --config CONFIG --input_file_path INPUT_FILE_PATH --output_file_path OUTPUT_FILE_PATH
Splits a PDB file into several, each containing one MODEL.
optional arguments:
-h, --help show this help message and exit
--config CONFIG Configuration file
required arguments:
--input_file_path INPUT_FILE_PATH
Description for the first input file path. Accepted formats: pdb.
--output_file_path OUTPUT_FILE_PATH
Description for the output file path. Accepted formats: zip.
I / O Arguments
Syntax: input_argument (datatype) : Definition
Config input / output arguments for this building block:
input_file_path (string): PDB file. File type: input. Sample file. Accepted formats: PDB
output_file_path (string): ZIP file containing all PDB files splited by protein model. File type: output. Sample file. Accepted formats: ZIP
Config
Syntax: input_parameter (datatype) - (default_value) Definition
Config parameters for this building block:
binary_path (string): (pdb_splitmodel) Path to the pdb_splitmodel executable binary..
remove_tmp (boolean): (True) Remove temporal files..
restart (boolean): (False) Do not execute if output files exist..
YAML
Common config file
properties:
remove_tmp: false
Command line
biobb_pdb_splitmodel --config config_biobb_pdb_splitmodel.yml --input_file_path input_pdb_splitmodel.pdb --output_file_path ref_pdb_splitmodel.zip
JSON
Common config file
{
"properties": {
"remove_tmp": false
}
}
Command line
biobb_pdb_splitmodel --config config_biobb_pdb_splitmodel.json --input_file_path input_pdb_splitmodel.pdb --output_file_path ref_pdb_splitmodel.zip
Biobb_pdb_uniqname
Renames atoms sequentially (C1, C2, O1, …) for each HETATM residue.
Get help
Command:
biobb_pdb_uniqname -h
usage: biobb_pdb_uniqname [-h] --config CONFIG --input_file_path INPUT_FILE_PATH --output_file_path OUTPUT_FILE_PATH
Removes all HETATM records in the PDB file.
optional arguments:
-h, --help show this help message and exit
--config CONFIG Configuration file
required arguments:
--input_file_path INPUT_FILE_PATH
Description for the first input file path. Accepted formats: pdb.
--output_file_path OUTPUT_FILE_PATH
Description for the output file path. Accepted formats: pdb.
I / O Arguments
Syntax: input_argument (datatype) : Definition
Config input / output arguments for this building block:
input_file_path (string): PDB file. File type: input. Sample file. Accepted formats: PDB
output_file_path (string): PDB file with all HETATM atoms renamed. File type: output. Sample file. Accepted formats: PDB
Config
Syntax: input_parameter (datatype) - (default_value) Definition
Config parameters for this building block:
binary_path (string): (pdb_uniqname) Path to the pdb_uniqname executable binary..
remove_tmp (boolean): (True) Remove temporal files..
restart (boolean): (False) Do not execute if output files exist..
YAML
Common config file
properties:
remove_tmp: false
Command line
biobb_pdb_uniqname --config config_biobb_pdb_uniqname.yml --input_file_path input_pdb_delhetatm.pdb --output_file_path ref_pdb_delhetatm.pdb
JSON
Common config file
{
"properties": {
"remove_tmp": false
}
}
Command line
biobb_pdb_uniqname --config config_biobb_pdb_uniqname.json --input_file_path input_pdb_delhetatm.pdb --output_file_path ref_pdb_delhetatm.pdb
Biobb_pdb_chainxseg
Swaps the segment identifier for the chain identifier.
Get help
Command:
biobb_pdb_chainxseg -h
usage: biobb_pdb_chainxseg [-h] --config CONFIG --input_file_path INPUT_FILE_PATH --output_file_path OUTPUT_FILE_PATH
Swaps the segment identifier for the chain identifier.
optional arguments:
-h, --help show this help message and exit
--config CONFIG Configuration file
required arguments:
--input_file_path INPUT_FILE_PATH
Description for the first input file path. Accepted formats: pdb.
--output_file_path OUTPUT_FILE_PATH
Description for the output file path. Accepted formats: pdb.
I / O Arguments
Syntax: input_argument (datatype) : Definition
Config input / output arguments for this building block:
input_file_path (string): PDB file. File type: input. Sample file. Accepted formats: PDB
output_file_path (string): PDB file with exchanged segment and string identifier. File type: output. Sample file. Accepted formats: PDB
Config
Syntax: input_parameter (datatype) - (default_value) Definition
Config parameters for this building block:
binary_path (string): (pdb_chainxseg) Path to the pdb_chainxseg executable binary..
remove_tmp (boolean): (True) Remove temporal files..
restart (boolean): (False) Do not execute if output files exist..
YAML
Common config file
properties:
remove_tmp: false
Command line
biobb_pdb_chainxseg --config config_biobb_pdb_chainxseg.yml --input_file_path input_pdb_chainxseg.pdb --output_file_path ref_pdb_chainxseg.pdb
JSON
Common config file
{
"properties": {
"remove_tmp": false
}
}
Command line
biobb_pdb_chainxseg --config config_biobb_pdb_chainxseg.json --input_file_path input_pdb_chainxseg.pdb --output_file_path ref_pdb_chainxseg.pdb