CODEWITHSUNDEEP
pythonarrays
John Amraph
John Amraph

Reputation: 461

Get name for file from python array

Hello I need your help on the following problem. I am parsing the file that looks like this

@<TRIPOS>MOLECULE
NAME123
line3
line4
line5
line6
@<TRIPOS>MOLECULE
NAME434543
line3
line4
line5
@<TRIPOS>MOLECULE
NAME343566
line3
line4

I currenly have this code that is working ok...

mols = [] 
with open("test2.mol2", mode="r") as molfile: 
    for line in molfile: 
        if line.startswith("@<TRIPOS>MOLECULE"): 
            mols.append(line) 
        else: 
            mols[-1] += line
#
for i in range(len(mols)): 
    out_filename = "file%d.mol2" % i 
    with open(out_filename, mode="w") as out_file: out_file.write(mols[i]);

but whem I tried to save the files with name according to the second field of array, the one after @MOLECULE (NAME....) with code like this - it doesn't work. Please, help me to fix the code. Thank's!

for i in mols:
    out_filename = str(i.split()[1]) + ".mol2" % i
    with open(out_filename, mode="w") as out_file: out_file.write(mols[i]);

The error is 

Traceback (most recent call last):
  File "<stdin>", line 2, in <module>
TypeError: not all arguments converted during string formatting

Upvotes: 1

Views: 159

Answers (3)

jpaugh
jpaugh

Reputation: 7035

I recommend using a more structured list:

for line in molfile:
    if line.startswith("@"):
        mols.append([])
        mols[-1].append(line) # Keep first line
    else:
        mols[-1].append(line)

then:

for i in mols:
    out_filename = i[0].strip() + ".mol2"
    with open(out_filename, mode="w") as out_file:
        out_file.write(''.join(i));

Upvotes: 1

cthrall
cthrall

Reputation: 329

When you use "%" followed by a variable name in Python, it's going to look for a string formatting sequence in your string and attempt to format it. In your second code snippet, Python isn't finding a format specifier in your string.

Upvotes: 0

BrenBarn
BrenBarn

Reputation: 251378

Your code includes ".mol2" % i which looks it's supposed to be string interpolation, but provides no placeholders to be interpolated. Assuming you know how to use string interpolation with the % sign, perhaps you meant something like ".mol%s" % i?

Upvotes: 1

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