如何从 haphazard.dat 文件创建 Pandas df？

Question

I have a.dat file that looks like this.

6.74E+01  "methane"                                        "74-82-8"     "L"
5.06E+01  "ethane"                                         "74-84-0"     "L"
7.16E+01  "propane"                                        "74-98-6"     "L"
9.59E+01  "butane"                                         "106-97-8"    "L"
1.20E+02  "2-methylpropane"                                "75-28-5"     "L"
3.73E+02  "dimethylpropane"                                "463-82-1"    "L"
1.25E+02  "pentane"                                        "109-66-0"    "L"

This.dat file appears to be haphazardly created. As far as I can tell, the columns are separated by varying numbers of spaces. Further down the file, some rows also have one extra column for comments. I need to read this into a Pandas dataframe. I have tried...

raw = pd.read_table(r'FILE PATH')
raw.columns = ['Value', 'Name', 'Numbers', 'Letter']

Which then throws an error saying "Exception has occurred: ValueError Length mismatch: Expected axis has 1 elements, new values have 4 elements"

I was expecting an error, but this makes it look like there is only 1 column. I am totally at a loss and I hope someone can help. Thanks

Edit: The extra columns have a single space of separation.

1.01E-02  "2,3-benzindene"                                 "86-73-7"     "M" ! fluorene

Answer 1

Assuming that columns are defined by runs of whitespace, you can use the delim_whitespace=True argument of read_table .

I assume that the file does not contain a header line. By specifying the column names through the names argument, you avoid a) that the first line is interpreted as a header line and b) that the parser is confused by the "extra columns".

raw = pd.read_table(filename, delim_whitespace=True,
                    names=['Value', 'Name', 'Numbers', 'Letter'])

Result of print(raw) :

      Value             Name   Numbers Letter
0   67.4000          methane   74-82-8      L
1   50.6000           ethane   74-84-0      L
2   71.6000          propane   74-98-6      L
3   95.9000           butane  106-97-8      L
4  120.0000  2-methylpropane   75-28-5      L
5  373.0000  dimethylpropane  463-82-1      L
6  125.0000          pentane  109-66-0      L
7    0.0101   2,3-benzindene   86-73-7      M

Answer 2

You can try to open the file and load the data manually. I'm using standard shlex module to get rid of the quotes:

import shlex
import pandas as pd


data = []
with open('your_file.dat', 'r') as f_in:
    for line in f_in:
        line = line.strip()
        if not line:
            continue
        data.append(shlex.split(line)[:4])

df = pd.DataFrame(data, columns=['Value', 'Name', 'Numbers', 'Letter'])
print(df)

Prints:

      Value             Name   Numbers Letter
0  6.74E+01          methane   74-82-8      L
1  5.06E+01           ethane   74-84-0      L
2  7.16E+01          propane   74-98-6      L
3  9.59E+01           butane  106-97-8      L
4  1.20E+02  2-methylpropane   75-28-5      L
5  3.73E+02  dimethylpropane  463-82-1      L
6  1.25E+02        pentane 2  109-66-0      L
7  1.01E-02   2,3-benzindene   86-73-7      M