Jump to content
Main menu
Main menu
move to sidebar
hide
Navigation
Main page
Recent changes
Random page
Help
Special pages
SBGrid Resources
SBGrid Consortium
SBGrid Data Bank
Software Webinars
PyMOL Webinar
PyMOL Wiki
Search
Search
Appearance
Create account
Log in
Personal tools
Create account
Log in
Pages for logged out editors
learn more
Contributions
Talk
Editing
Propka
(section)
Page
Discussion
English
Read
Edit
View history
Tools
Tools
move to sidebar
hide
Actions
Read
Edit
View history
General
What links here
Related changes
Page information
Appearance
move to sidebar
hide
Warning:
You are not logged in. Your IP address will be publicly visible if you make any edits. If you
log in
or
create an account
, your edits will be attributed to your username, along with other benefits.
Anti-spam check. Do
not
fill this in!
=== Input paramaters === <syntaxhighlight lang="text"> ############################################Input parameters: propka############################################ ############# The order of input and changable things: propka(molecule="NIL",chain="*",resi="0",resn="NIL",method="upload",logtime=time.strftime("%m%d",time.localtime()),server_wait=3.0,version="v3.1",verbose="no",showresult="no",pkafile="NIL") # method : method=upload is default. This sends .pdb file and request result from propka server. ## method=file will only process a manual .pka file, and write a pymol command file. No use of mechanize. ## If one points to an local .pka file, then method is auto-changed to method=file. This is handsome in off-line environment, ex. teaching or seminar. # pkafile: Write the path to .pka file. Ex: pkafile=./Results_propka/4ins_.pka # molecule : name of the molecule. Ending of file is assumed to be .pdb # chain : which chains are saved to file, before molecule file is send to server. Separate with "." Ex: chain=A.b # resi : Select by residue number, which residues should be printed to screen and saved to the log file: /Results_propka/_Results.log. ## Separate with "." or make ranges with "-". Ex: resi=35.40-50 # resn : Select by residue name, which residues should be printed to screen and saved to the log file: /Results_propka/_Results.log. ## Separate with "." Ex: resn=cys.tyr # logtime : Each execution give a set of files with the job id=logtime. If logtime is not provided, the current time is used. ## Normal it usefull to set it empty. Ex: logtime=_ # verbose : Verbose is switch, to turn on messages for the mechanize section. This is handsome to see how mechanize works, and for error searching. # showresult : Switch, to turn on all results in pymol command window. Ex: showresult=yes # server_wait=10.0 is default. This defines how long time between asking the server for a result. Set no lower than 3 seconds. # version=v3.1 is default. This is what version of propka which would be used. ## Possible: 'v3.1','v3.0','v2.0'. If a newer version is available than the current v3.1, a error message is raised to make user update the script. ############################################Input parameters: getpropka############################################ ############# The order of input and changable things: getpropka(PDB="NIL",chain="*",resi="0",resn="NIL",source="upload",PDBID="",logtime=time.strftime("%Y%m%d%H%M%S",time.localtime()),server_wait=3.0,version="v3.1",verbose="no",showresult="no") # PDB: points the path to a .pdb file. This is auto-set from propka function. # source : source=upload is default and is set at the propka webpage. # source=ID, PDBID=4ake , one can print to the command line, the pka value for any official pdb ID. No files are displayed in pymol. # PDBID: is used as the 4 number/letter pdb code, when invoking source=ID. </syntaxhighlight>
Summary:
Please note that all contributions to PyMOL Wiki are considered to be released under the GNU Free Documentation License 1.2 (see
PyMOL Wiki:Copyrights
for details). If you do not want your writing to be edited mercilessly and redistributed at will, then do not submit it here.
You are also promising us that you wrote this yourself, or copied it from a public domain or similar free resource.
Do not submit copyrighted work without permission!
Cancel
Editing help
(opens in new window)
Search
Search
Editing
Propka
(section)
Add topic