[Tutor] Why Doesn't the for loop Increment?

[Alan Gauld]

On 14/01/2021 20:33, Stephen P. Molnar wrote:

>>> NUM =  [1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
>>> LIGAND =  7-Phloroeckol
>> 	While you "think" this is the first of three data items, as far as
>> pandas is concerned, this is the LABEL of the first (of only one) "data
>> series", and you are never accessing the data series content. And since
>> there is only one data series in the frame, the loop exits.
>>
> Upon refection, I think that you are absolutely correct. That would 
> explain why there was no incrementation. In actuality there are going to 
> be quite a few more ligands, the first round that I am contemplating 
> will be 298, to be exact. Now, if you consider that I initially will be 
> doing ten repetitions of the docking of each ligand to seven different 
> proteins that would be on the order of 20860 sets of data to be 
> processed. Not a particularly unwieldy number as this sort of study is 
> concerned.
> 
> The question, and my problem, then becomes how do I get a list of 
> ligands into the script to extract the one number from each file?
> A solution would be greatly appreciated.

It depends on the file format but if it is just a list of ligand names
then just treat it as a refgular text file:

with open(filename) as ligand_file:
    for ligand in ligand_file:
       for num in range(1,11):
          # code as before

-- 
Alan G
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