convert.py

from openpyxl import Workbook
from pathlib import Path
import csv, sys

expdir = Path(sys.argv[1])
datfile = expdir / 'Component.dat'
__datalen__ = 103

wb = Workbook()
ws = wb.active
with open(datfile, 'r') as f:
    l = f.readline()
    molecules = [m for m in l.split(" ") if m != '']

    filtered_molecules = [m for m in molecules if (m is not "E") and ("C" not in m) and ("N" not in m)]
    print('Only these colums', filtered_molecules)
    ws.append(filtered_molecules)

    for row in f:
        formated_row = [m for m in row.split(" ") if m != '']
        filteredrow = []
        for i, molecule in enumerate(formated_row):
            if (molecules[i] is not "E") and ("N" not in molecules[i]) and ("C" not in molecules[i]):
                filteredrow.append(molecule.replace(".", ","))
        ws.append(filteredrow)

    alphabet = list("ABCDEFGHIJKLMNOPQRSTUVWXYZ")

    for i in range(1, len(filtered_molecules)+1):
        for j in range(1, __datalen__+1):
            c = ws.cell(row=j + 6 + __datalen__, column=i)
            c.value = f"={alphabet[i-1]}{j}/1"
            print(c.value)
wb.save('testconvert.xlsx')