betainverse / structure-calc Goto Github PK

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.