Fetch: Difference between revisions
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'''Fetch''' retrieves a protein structure from the PDB and loads it into PyMOL. | '''Fetch''' retrieves a protein structure from the PDB and loads it into PyMOL. | ||
The PDB file is saved in [[Fetch_Path|fetch_path]], which defaults to the current working directory for PyMOL. | |||
=== | To download a so-called [https://pdb101.rcsb.org/learn/guide-to-understanding-pdb-data/biological-assemblies biological assembly or biological unit], use the [[assembly]] setting or use ''type=pdb1'', ''type=pdb2'' and so on. | ||
== ChangeLog == | |||
</ | |||
''Changed in PyMOL 2.3.0: Default async=0'' | |||
''New in PyMOL 1.8.6: Support type=mmtf and [[fetch_type_default]] setting'' | |||
''Changed in PyMOL 1.8.0: Default type=cif'' | |||
''New in PyMOL 1.8.0: Support type=cc to download a chemical component by 3-letter code'' | |||
''New in PyMOL 1.7.4: Support type=cif'' | |||
''New in PyMOL 1.7.2: Support type=emd to download maps from [http://www.emdatabank.org/ EMDataBank]'' | |||
''New in PyMOL 1.7.0: Support type=cid and type=sid to download from [https://pubchem.ncbi.nlm.nih.gov/ PubChem]'' | |||
''New in PyMOL 1.6.0: Support 5 letter codes to download a single chain (4-letter pdb + 1-letter chain)'' | |||
''New in PyMOL 1.3: Support type=2fofc and type=fofc to download electron density maps'' | |||
== Usage == | |||
fetch codes [, name [, state [, finish [, discrete [, multiplex [, zoom [, type [, async ]]]]]]]] | |||
== Arguments == | |||
* '''codes''' = str: one or more accession codes, separated by spaces | |||
* '''name''' = str: new object name {default: accession code} | |||
* '''type''' = cif|mmtf|pdb|pdb1|2fofc|fofc|emd|cid|sid|cc: file type and/or accession code type {default: negotiated by code or use [[fetch_type_default]]} | |||
* '''async''' = 0/1: Download structures in the background and do not block the PyMOL command line. '''For scripting, you typically need async=0.''' {default: 0 since PyMOL 2.3, before that: !quiet, which means 1 for the PyMOL command language, and 0 for the Python API} | |||
''Other arguments: See [[load]] command.'' | |||
== Proxy Setting == | |||
If your network requires a proxy server, you can specify it by 'http_proxy' and 'ftp_proxy' environmental variables. At least in Mac OS X, these values are setup automatically. Otherwise, add to your [[pymolrc]] script: | |||
<syntaxhighlight lang="python"> | |||
import os | |||
os.environ["http_proxy"] = "http://username:password@proxy.server.name:port/" | |||
os.environ["ftp_proxy"] = os.environ["http_proxy"] | |||
</syntaxhighlight> | |||
== Examples == | |||
=== Example === | === Example === | ||
<source lang="python"> | <source lang="python"> | ||
# fetch them singly | |||
fetch 1kao | fetch 1kao | ||
fetch 1ctq | fetch 1ctq | ||
# fetch them at once | |||
fetch 1kao 1ctq | |||
# fetch them at once, load them into PyMOL all at once (synchronously) | |||
fetch 1kao 1ctq, async=0 | |||
# multiple commands in one line is accepted | |||
fetch 1kao, async=0; as cartoon | |||
# Example loading a protein and its electron density map | |||
fetch 1cll | |||
fetch 1cll, type=2fofc | |||
# focus on residues 30-40 | |||
map_trim *, i. 30-40, 4 | |||
zoom i. 30-40 | |||
</source> | |||
=== Example 2 === | |||
<source lang="python"> | |||
# fetch PDB files and process each of them | |||
# using async=0, PyMOL will wait for fetch to finish before executing the next command | |||
fetch 1kao, async=0 | |||
remove not (alt ''+A) | |||
alter all, alt='' | |||
save 1koa_clean.pdb,1koa | |||
delete 1koa | |||
fetch 1ctq, async=0 | |||
remove not (alt ''+A) | |||
alter all, alt='' | |||
save 1ctq_clean.pdb,1ctq | |||
</source> | </source> | ||
=== Example 3 - pdb1=== | |||
<source lang="python"> | |||
# fetch the biological assembly of 1avd | |||
# the assembly is composed of asymmetric units (ASUs) stored in different MODELs | |||
# split the biological assembly using split_state | |||
fetch 1avd, type=pdb1 | |||
split_state 1avd | |||
</source> | |||
=== Example 4 - multistate=== | |||
This will fetch the biological assembly (type=pdb1) from the pdb, split the 60 states into separate objects (multiplex=1), and tell PyMOL to wait for all this to be completed before moving to the next command in a .pml script (async=0). | |||
<source lang="python"> | |||
# fetch the biological assembly of 2buk | |||
fetch 2buk, type=pdb1, multiplex=1, async=0 | |||
</source> | |||
== See Also == | |||
* [[Fetch_Path|fetch_path]] | |||
* [[fetch_type_default]] | |||
* [[Fetch_Host|fetch_host]] | |||
* [[FetchLocal]] | |||
[[Category:Commands|Fetch]] |
Latest revision as of 03:28, 11 February 2019
Fetch retrieves a protein structure from the PDB and loads it into PyMOL. The PDB file is saved in fetch_path, which defaults to the current working directory for PyMOL.
To download a so-called biological assembly or biological unit, use the assembly setting or use type=pdb1, type=pdb2 and so on.
ChangeLog
Changed in PyMOL 2.3.0: Default async=0
New in PyMOL 1.8.6: Support type=mmtf and fetch_type_default setting
Changed in PyMOL 1.8.0: Default type=cif
New in PyMOL 1.8.0: Support type=cc to download a chemical component by 3-letter code
New in PyMOL 1.7.4: Support type=cif
New in PyMOL 1.7.2: Support type=emd to download maps from EMDataBank
New in PyMOL 1.7.0: Support type=cid and type=sid to download from PubChem
New in PyMOL 1.6.0: Support 5 letter codes to download a single chain (4-letter pdb + 1-letter chain)
New in PyMOL 1.3: Support type=2fofc and type=fofc to download electron density maps
Usage
fetch codes [, name [, state [, finish [, discrete [, multiplex [, zoom [, type [, async ]]]]]]]]
Arguments
- codes = str: one or more accession codes, separated by spaces
- name = str: new object name {default: accession code}
- type = cif|mmtf|pdb|pdb1|2fofc|fofc|emd|cid|sid|cc: file type and/or accession code type {default: negotiated by code or use fetch_type_default}
- async = 0/1: Download structures in the background and do not block the PyMOL command line. For scripting, you typically need async=0. {default: 0 since PyMOL 2.3, before that: !quiet, which means 1 for the PyMOL command language, and 0 for the Python API}
Other arguments: See load command.
Proxy Setting
If your network requires a proxy server, you can specify it by 'http_proxy' and 'ftp_proxy' environmental variables. At least in Mac OS X, these values are setup automatically. Otherwise, add to your pymolrc script:
import os
os.environ["http_proxy"] = "http://username:password@proxy.server.name:port/"
os.environ["ftp_proxy"] = os.environ["http_proxy"]
Examples
Example
# fetch them singly
fetch 1kao
fetch 1ctq
# fetch them at once
fetch 1kao 1ctq
# fetch them at once, load them into PyMOL all at once (synchronously)
fetch 1kao 1ctq, async=0
# multiple commands in one line is accepted
fetch 1kao, async=0; as cartoon
# Example loading a protein and its electron density map
fetch 1cll
fetch 1cll, type=2fofc
# focus on residues 30-40
map_trim *, i. 30-40, 4
zoom i. 30-40
Example 2
# fetch PDB files and process each of them
# using async=0, PyMOL will wait for fetch to finish before executing the next command
fetch 1kao, async=0
remove not (alt ''+A)
alter all, alt=''
save 1koa_clean.pdb,1koa
delete 1koa
fetch 1ctq, async=0
remove not (alt ''+A)
alter all, alt=''
save 1ctq_clean.pdb,1ctq
Example 3 - pdb1
# fetch the biological assembly of 1avd
# the assembly is composed of asymmetric units (ASUs) stored in different MODELs
# split the biological assembly using split_state
fetch 1avd, type=pdb1
split_state 1avd
Example 4 - multistate
This will fetch the biological assembly (type=pdb1) from the pdb, split the 60 states into separate objects (multiplex=1), and tell PyMOL to wait for all this to be completed before moving to the next command in a .pml script (async=0).
# fetch the biological assembly of 2buk
fetch 2buk, type=pdb1, multiplex=1, async=0