GitHub - betainverse/structure-calc: scripts useful for NMR structure calculations

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Name		Name	Last commit message	Last commit date
Latest commit History 12 Commits
README		README
classifyPeaks.py		classifyPeaks.py
combineModels.py		combineModels.py
combineXplorModels.py		combineXplorModels.py
molmol2cyana.sed		molmol2cyana.sed
purgeC.py		purgeC.py
purgeIntegratedPeakfile.py		purgeIntegratedPeakfile.py
purgeN.py		purgeN.py
talos2cyana.com		talos2cyana.com
yxz_peaks.py		yxz_peaks.py
zxy_peaks.py		zxy_peaks.py

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This repository contains scripts that are useful for structure calculations using CARA, cyana, and peakInt.

In particular, the following scripts are handy for rearranging the order of columns in peaklist to comply with the peakInt requirement that the order should be Hnoe Hdirect N/C:
yxz_peaks.py
zxy_peaks.py

The script purgeIntegratedPeakfile.py adds assignment information to peaklists and removes peaks with negative volumes.