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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 45ad41f2368834ab06929496fb17fc9a85b8e3c5
author recetox
date Thu, 22 Feb 2024 08:41:32 +0000
parents
children b566b27247f7
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#!/bin/sh

molname=`sed -n '2{p;q}'  TMPQCXMS/TMP.1/start.xyz`
kword=$(grep 'NPOINTS' result.jdx)
num_peaks=$(echo "$kword" | sed 's/^[^=]*=//')
echo `pwd`
sed -n '/PEAK/,/END/{/PEAK/!{/END/!p}}' result.jdx > temp.dat
awk '{print $1, $2}' temp.dat > tempa.dat
sed "1s/^/NAME: $molname\nNum Peaks: $num_peaks\n/" tempa.dat >> simulated_spectra.msp
sed -i '$a\ ' simulated_spectra.msp
rm temp.dat tempa.dat