Submitted by olange on Sat, 06/16/2012 - 00:46
Description:
adjust chemical shift offset
Usage:
| correctCSoffset.py |
[-h] [-N N] [-CO C | -C C] [-CA CA] [-CB CB] |
| |
[-HN HN | -H HN] [-HA HA] [-offsets OFFSETS] |
| |
[-noreverse] [-keep_sign] [-i] [-traceback] |
| |
infile [outfile] |
Detailed Help:
| outfile |
talos file with adjusted CS |
| infile |
talos file that should be adjusted |
| -h, --help |
show this help message and exit |
| -offsets OFFSETS |
give offsets like this 'CB: 0.00ppm CA: -0.10ppm' or this 'CB 0.00 CA -0.10 |
| -noreverse |
do not reverse sign, use numbers directly as the adjustement |
| -keep_sign |
do not reverse sign, use numbers directly as the adjustement |
| -i |
change in place (backup will be written with ~ as ending) |
| -traceback |
print full traceback in case of error options: |
| -N N |
adjustment for N |
| -CO C |
offset of CO |
| -C C |
offset of CO |
| -CA CA |
offset of CA |
| -CB CB |
offset of CB |
| -HN HN |
offset of amide H |
| -H HN |
offset of amide H |
| -HA HA |
offset of HA |