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natedey / RINRUS

Residue Interaction Network ResidUe Selector
MIT License
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consistency needed in output file names #20

Open natedey opened 2 years ago

natedey commented 2 years ago

Qianyi, Atsu, and I discussed inconsistencies and redundancies in res_atoms.dat, freq_per_res.dat, contact_counts.dat and other files when working on the FSAPT documentation.

My preference is that we should have filenames recycled among the probe, arpeggio, distance, and FSAPT workflows. But how do we remember where these came from? We can add a comment/label line to the top of each file. This would need some refactoring to make the scripts ignore the first line of a RINRUS job.

natedey commented 1 year ago

We still need to organize these files