[Tutor] Extract element of dtype object

Stephen P. Molnar s.molnar at sbcglobal.net
Sun Dec 6 08:37:18 EST 2020


I have a large number of files from which I wish to extract a number.

This is an example or a portion of the file:

mode |   affinity | dist from best mode
      | (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
    1    -8.538750714      0.000      0.000
    2    -8.487003690      3.712      7.079
    3    -8.420436250      3.018      6.604
    4    -7.992952187      3.711      7.282
    5    -7.933139639      2.128      6.739
    6    -7.889517329      2.667      6.537
    7    -7.720785374     20.143     23.808
    8    -7.629772565     21.218     25.083
    9    -7.560349273      2.136      7.865
Writing output ... done.

and the code snippet:

Refining results ... done.

0 mode | affinity | dist from best mode

1 | (kcal/mol) | rmsd l.b.| rmsd u.b.

2 -----+------------+----------+----------

3 1 -8.538750714 0.000 0.000

4 2 -8.487003690 3.712 7.079

the output:

Refining results ... done. 1 -8.538750714 0.000 0.000


                    Refining results ... done.
0     mode |   affinity | dist from best mode
1         | (kcal/mol) | rmsd l.b.| rmsd u.b.
2    -----+------------+----------+----------
3     1           0.000      0.000
4     2    -8.487003690      3.712      7.079
Refining results ... done.       1    -8.538750714      0.000 0.000
Name: 3, dtype: object

The number that I want to extract is -8.538750714.

To this point, google has not been a friend. I'm reasonably sure that I 
am not asking google the correct question. My question to the list is 
'What is the question?' that will solve my problem??

Thanks in advance.

-- 
Stephen P. Molnar, Ph.D.
www.molecular-modeling.net
614.312.7528 (c)
Skype:  smolnar1



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