[Tutor] Pointers Towards Appropriate Python Methods
Stephen P. Molnar
s.molnar at sbcglobal.net
Sun Sep 29 14:28:26 EDT 2019
First, let me state that this is not a homework problem. I happen to
be a retired Research Chemist whose rathre meager programming skills are
in FORTRAN.
I have managed to write, and with help from the list debug, a very short
Python script to extract a column of data from an ASCII file:
#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Created on Tue Sep 24 07:51:11 2019
"""
import numpy as np
fileName = []
name = input("Enter Molecule ID: ")
name_in = name+'_apo-1acl.RMSD'
data = np.genfromtxt(name_in, usecols=(3), dtype=None, skip_header=8,
skip_footer=1, encoding=None)
I have uploaded the script and an example of the input file to my
Dropbox account in order to avoid scrambling of the file format.
https://www.dropbox.com/sh/xwsv17vkh48tsaa/AAAfIe0miWrrk49hqZCkxe-aa?dl=0
My problem is that I have a large number of data files that I wish to
process for input to several other different Python scripts that I use
as part of my Computational Chemistry research program. I've also
uploaded a bash script that illustrates what I want to do in Python.
At this point what I would like are pointers towards python method for
processing a large number of data files. I'm not asking anyone to write
the coed for me.
Thanks in advance.
--
Stephen P. Molnar, Ph.D.
www.molecular-modeling.net
614.312.7528 (c)
Skype: smolnar1
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