rmsd | Calculate Root-mean-square deviation

The following AWK script (being a part of the bash code) extracts numbers from selected columns of input.csv as well as do some simple stat operations of these numbers, eventually saving the results as 1 line in output.csv:

With the aim to perform some statistical analysis of multi-column data I am analyzing big number of CSV filles using the following bash + AWK routine:

I am using the following function written in my bash script in order to merge many files (contained multi-column data) into one big summary chart with all fused data

I am doing some tutorial on protein modeling by using multiple templates to model the same protein. I am currently trying to run the align_all.py however the output turn like this

I have a my_file.xvg contained 240 lines with the numbers arranged in the following format:

I have posted a similar question before, but I thought it'd be better to elaborate it in another way. For example, I have a dataframe of compounds assigned to a number, as it follows:

compound,number
17alpha_beta_SID_24898755,8
2_prolinal_109328,3
4_chloro_4491,37
5HT_144234_01,87
5HT_144234_02,2
6-OHDA_153466,23

Also, there is another dataframe with other properties, as well as the compound names, but not only with its corresponding numbers, there are rows in which the compound names are assigned to different numbers - these cases where there are differences are not of interest:

rmsd,chemplp,plp,compound,number
1.00,14.00,-25.00,17alpha_beta_SID_24898755,7
0.38,12.00,-19.00,17alpha_beta_SID_24898755,8
0.66,16.00,-25.6,17alpha_beta_SID_24898755,9
0.87,24.58,-38.35,2_prolinal_109328,3
0.17,54.58,-39.32,2_prolinal_109328,4
0.22,22.58,-32.35,2_prolinal_109328,5
0.41,45.32,-37.90,4_chloro_4491,37
0.11,15.32,-37.10,4_chloro_4491,38
0.11,15.32,-17.90,4_chloro_4491,39
0.61,38.10,-45.86,5HT_144234_01,85
0.62,18.10,-15.86,5HT_144234_01,86
0.64,28.10,-25.86,5HT_144234_01,87
0.64,16.81,-10.87,5HT_144234_02,2
0.14,16.11,-10.17,5HT_144234_02,3
0.14,16.21,-10.17,5HT_144234_02,4
0.15,31.85,-24.23,6-OHDA_153466,23
0.13,21.85,-34.23,6-OHDA_153466,24
0.11,11.85,-54.23,6-OHDA_153466,25

The problem is that I want to find each compound and its corresponding number from dataframe 1 in dataframe 2, and return its entire row.

I was only able to do this (but due to the way the iteration goes in this case, it doesn't work for what I intend to): import numpy as np import csv import pandas as pd

I'm new to PyMOL, and I'm trying to write a python script that will generate a .txt file and save a PyMOL command output to it. Let's say it has an array containing names of pdb files and a for loop that aligns each one to some specific protein:

So I am trying to remove new lines using sed, because it the only way I can think of to do it. I'm completely self taught so there may be a more efficient way that I just don't know.

The string I am searching for is \HF=-[0-9](newline character). The problem is the data it is searching through can look like (Note: there are actual new line characters in this data, which I think is causing a bit of the problem)

I created a program that asks the user for a temperature guess (temperature of space), then calculates a black body spectrum for this temperature and returns the root mean square deviation vs measured data. The user is then asked to guess again:

Here's the code typed, since I can't embed images yet: