The Molecular Graphics Laboratory Forum

AutoDock, AutoLigand, MGLTools, Vina, PyRx and more.
It is currently Thu Sep 20, 2018 10:19 pm

All times are UTC




Post new topic Reply to topic  [ 5 posts ] 
Author Message
 Post subject: Raccoon2 in MGL_Tools?
PostPosted: Thu Feb 12, 2015 7:34 pm 
Offline
Nanomolar user
Nanomolar user
User avatar

Joined: Sat Aug 08, 2009 2:38 pm
Posts: 50
According to http://autodock.scripps.edu/resources/raccoon2/raccoon2 "Raccoon2 is included MGLTools from v.1.5.7-rc1 on.".

However, this is not thee case.

What is the current status of Raccoon2?

Thanks in advance.


Top
 Profile  
 
PostPosted: Mon Mar 23, 2015 10:01 pm 
Offline
Picomolar User
Picomolar User
User avatar

Joined: Sun Jun 21, 2009 11:37 pm
Posts: 163
Latest builds of MGLTools (available here: mgltools.scripps.edu/downloads/latest) include Raccoon2.
After installation Raccoon2 will be found here: MGLToolsPckgs/CADD/Raccoon2


Top
 Profile  
 
PostPosted: Mon Apr 13, 2015 6:49 am 
Offline
Millimolar User
Millimolar User
User avatar

Joined: Mon Apr 13, 2015 6:40 am
Posts: 1
How does one start Raccoon2 GUI?

I've located the folder, but not sure what to run. I assume it would be "./bin/raccoonLauncher" but it looks like python code and not an executable.

I've tried running "python ./bin/raccoonLauncher" but got the error:
Code:
Traceback (most recent call last):
  File "./raccoonLauncher", line 10, in <module>
    from CADD import Raccoon2
ImportError: No module named CADD

How would I run this? Thank you!


Top
 Profile  
 
PostPosted: Fri May 01, 2015 4:34 pm 
Offline
Picomolar User
Picomolar User
User avatar

Joined: Sun Jun 21, 2009 11:37 pm
Posts: 163
In a terminal navigate to your MGLToolsPckgs directory.
Next copy-paste the following into your terminal:

../bin/pythonsh ./CADD/Raccoon2/bin/raccoonLauncher


Top
 Profile  
 
PostPosted: Mon Aug 01, 2016 8:14 am 
Offline
Millimolar User
Millimolar User
User avatar

Joined: Thu Jul 07, 2016 6:51 am
Posts: 5
I am using Raccoon2 with mgltools_x86_64Linux_latest and mgltool, 1.5.7.. In both forms i am unable to successfuly download my VS results. I am having the following 2 different messages.

With mgl1.5.7,

Error: 11
<type 'exceptions.TypeError'> Exception in Tk callback
Function: <function callit at 0x125c1410> (type: <type 'function'>)
Args: ()
Traceback (innermost last):
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/site-packages/Pmw/Pmw_1_3/lib/PmwBase.py", line 1747, in __call__
return apply(self.func, args)
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/lib-tk/Tkinter.py", line 495, in callit
func(*args)
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/MGLToolsPckgs/CADD/Raccoon2/gui/EF_resultprocessor.py", line 246, in start
stop=self.STOP)
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/MGLToolsPckgs/CADD/Raccoon2/gui/RaccoonVsResults.py", line 119, in generateResults
self.writeLogJson(logfile)
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/MGLToolsPckgs/CADD/Raccoon2/gui/RaccoonVsResults.py", line 219, in writeLogJson
hf.writejson(logname, self.results, compression)
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/MGLToolsPckgs/CADD/Raccoon2/HelperFunctionsN3P.py", line 1377, in writejson
json.dump(data, fp)
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/__init__.py", line 181, in dump
for chunk in iterable:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 428, in _iterencode
for chunk in _iterencode_dict(o, _current_indent_level):
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 402, in _iterencode_dict
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 402, in _iterencode_dict
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 326, in _iterencode_list
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 402, in _iterencode_dict
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 402, in _iterencode_dict
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 326, in _iterencode_list
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 326, in _iterencode_list
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 326, in _iterencode_list
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 436, in _iterencode
o = _default(o)
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 178, in default
raise TypeError(repr(o) + " is not JSON serializable")
<type 'exceptions.TypeError'>: array([ -5.10200024, 6.40950012, -15.03433323], dtype=float32) is not JSON serializable


With mgltools_x86_64Linux2_latest, i receive the following error;

Error: 1
<type 'exceptions.TypeError'> Exception in Tk callback
Function: <function callit at 0xd7cf848> (type: <type 'function'>)
Args: ()
Traceback (innermost last):
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/site-packages/Pmw/Pmw_1_3/lib/PmwBase.py", line 1747, in __call__
return apply(self.func, args)
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/lib-tk/Tkinter.py", line 495, in callit
func(*args)
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/MGLToolsPckgs/CADD/Raccoon2/gui/EF_resultprocessor.py", line 246, in start
stop=self.STOP)
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/MGLToolsPckgs/CADD/Raccoon2/gui/RaccoonVsResults.py", line 119, in generateResults
self.writeLogJson(logfile)
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/MGLToolsPckgs/CADD/Raccoon2/gui/RaccoonVsResults.py", line 219, in writeLogJson
hf.writejson(logname, self.results, compression)
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/MGLToolsPckgs/CADD/Raccoon2/HelperFunctionsN3P.py", line 1377, in writejson
json.dump(data, fp)
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/__init__.py", line 181, in dump
for chunk in iterable:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 428, in _iterencode
for chunk in _iterencode_dict(o, _current_indent_level):
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 402, in _iterencode_dict
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 402, in _iterencode_dict
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 326, in _iterencode_list
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 402, in _iterencode_dict
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 402, in _iterencode_dict
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 326, in _iterencode_list
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 326, in _iterencode_list
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 326, in _iterencode_list
for chunk in chunks:
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 436, in _iterencode
o = _default(o)
File "/home/ash/mgltools_x86_64Linux2_1.5.7rc1/lib/python2.7/json/encoder.py", line 178, in default
raise TypeError(repr(o) + " is not JSON serializable")
<type 'exceptions.TypeError'>: array([ -5.10200024, 6.40950012, -15.03433323], dtype=float32) is not JSON serializable


Top
 Profile  
 
Display posts from previous:  Sort by  
Post new topic Reply to topic  [ 5 posts ] 

All times are UTC


Who is online

Users browsing this forum: No registered users and 0 guests


You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum

Search for:
Jump to:  
cron
POWERED_BY
Translated by MaĆ«l Soucaze © 2009 phpBB.fr