[Tutor] Why Doesn't the for loop Increment?
Stephen P. Molnar
s.molnar at sbcglobal.net
Tue Jan 12 14:32:36 EST 2021
Python3.7.3 on Debian Buster.
I have a large number of computational docking files from which I wish
to extract results.
I have cobbled together a script that works, up to a point:
#!/usr/bin/env python3
# -*- coding: utf-8 -*-
import pandas as pd
import numpy as np
df = pd.read_csv('ligands_3')
num = [1,2,3,4,5,6,7,8,9,10]
for ligand in df:
for i in num:
name_in = "{}.{}.log".format(ligand, i)
data = np.genfromtxt(name_in,skip_header=28, skip_footer=1)
name_s = ligand+'-BE'
f = open(name_s, 'a')
f.write(str(data[0,1])+'\n')
f.close()
For each ligand I run ten repetitions of the docking. The ligands_3 file
contains three ligand names:
7-Phloroeckol
Aloeemodin
beta-Sitosterol
The code produces, for example, for the first ligand in the list:
-9.248153586
-9.174749259
-8.941017151
-9.162562472
-9.17411506
-9.217528128
-9.133030378
-9.182355251
-9.298771543
-9.300577161
Which happen to be correct.
The problem, though, is that the script does not go on to the next
ligand in the list. Everything that I have found in Google results says
that the script will iterate through the list.
What have I done or not done?
I will be most appreciate of suggestions. Thanks in advance.
--
Stephen P. Molnar, Ph.D.
www.molecular-modeling.net
614.312.7528 (c)
Skype: smolnar1
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