Submitted by olange on Thu, 07/25/2013 - 17:52
Description:
make autoNOE-Rosetta readable peak list from any column based format
Usage:
| clean_peak_file.py |
[-h] [-cols [COLS [COLS ...]]] -names |
| |
[{c,I,H,V,C,n,h,N,id} [{c,I,H,V,C,n,h,N,id} ...]] |
| |
[-tol [TOL [TOL ...]]] [-skip SKIP] [-traceback] |
| |
input [tab] |
Detailed Help:
| input |
A bmrb file or the chemical shift section of an bmrb file |
| tab |
chemical shift file |
| -h, --help |
show this help message and exit |
| -cols [COLS [COLS ...]] |
which columns should be used from the input data [default: 1 2 3 4 7]? |
| -names [{c,I,H,V,C,n,h,N,id} [{c,I,H,V,C,n,h,N,id} ...]] |
what do the columns mean? |
| -tol [TOL [TOL ...]] |
tolerances in sequence of appearance of resonances |
| -skip SKIP |
skip x lines as header |
| -traceback |
print full traceback in case of error |
Examples:
clean_peak_file.py input.txt -cols 1 3 4 6 7 -names id N h H V -tol 0.3 0.04 0.03 > proper.peaks
clean_peak_file.py input.txt proper.peaks