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Adjust header in output file #445

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dawsonhunt
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From some research, it looked to me that the pertinent part of the name in the header was the "Seita.9G099800" part, so I wanted to split that from the rest. First, see if the header is longer than one element and then isolate the "Seita.9G099800" portion:

if len(header.split()) > 1:
                first_elem = header.split()[0]
                name = '.'.join(first_elem.split('.')[:2])

If the header is just one word, simply assign the header to the name and put that in the output_file:

else:
   name = header

output_file = args.pdb / f"{name}.pdb"

Please let me know if this is satisfactory, or if you had something else in mind.

From some research, it looked to me that the pertinent part of the name in the header was the "Seita.9G099800" part, so I wanted to split that from the rest

Otherwise, simply assign the header to the name and put that in the output_file

Please let me know if this is satisfactory, or if you had something else in mind.
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@ebetica
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ebetica commented Mar 20, 2023

I agree that having space seperated text might not be optimal. However, I don't think having . as a separator is conventional either. Better to just do header.split()[0] generically imo.

@tomsercu
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tomsercu commented Apr 7, 2023

@dawsonhunt Thanks for your contribution! Do you want to update the PR or shall we abandon?

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I'll close it for now but happy to re-open and revise in the future!

@tomsercu tomsercu closed this Apr 18, 2023
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4 participants