Mercurial > repos > recetox > qcxms_getres
diff msp_out.sh @ 0:ef51824f6d04 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
| author | recetox |
|---|---|
| date | Fri, 08 Mar 2024 10:55:44 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/msp_out.sh Fri Mar 08 10:55:44 2024 +0000 @@ -0,0 +1,11 @@ +#!/bin/sh + +molname=`sed -n '1{p;q}' molname.txt` +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 \ No newline at end of file