ADL: Problem with regards to summarize
rhuey at scripps.edu
Tue May 6 13:34:19 PDT 2008
It is important to check for the words "Successful Completion" the end
of a docking log file.
They indicate that the calculation has finished without problems.
Here is the end of a docking log from an unsuccessful calculation:
DPF> fld salam_A.maps.fld # grid_data_file
autodock4: I'm sorry; I can't find or open "salam_A.maps.fld"
Real= 0.04, CPU= 0.04, System= 0.00
In this case, either the file 'salam_A.maps.fld' was not in the
directory where autodock4 was started or for some other reason the file
was not readable.
In any case, thank you for bringing this problem to our attention!
I will update the python "summarize_results4.py" so that it is more robust.
Jurgens de Bruin wrote:
> I am new to docking and I have just been able to dock my library of componds
> and I wanted to run the summarize_results4.py script and doing so I obtaine
> the following error:
> "Docking instance has no attribute 'ligMol'"
> I am not certain what this means as the message form autodock4 stated that
> docking was done succefully, any help on this would be great.
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