Mercurial > repos > recetox > qcxms_production_run
comparison msp_out.sh @ 2:b566b27247f7 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
| author | recetox |
|---|---|
| date | Fri, 08 Mar 2024 10:55:31 +0000 |
| parents | bf836aaeca19 |
| children |
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| 1:bc099c440016 | 2:b566b27247f7 |
|---|---|
| 1 #!/bin/sh | 1 #!/bin/sh |
| 2 | 2 |
| 3 molname=`sed -n '2{p;q}' TMPQCXMS/TMP.1/start.xyz` | 3 molname=`sed -n '1{p;q}' molname.txt` |
| 4 kword=$(grep 'NPOINTS' result.jdx) | 4 kword=$(grep 'NPOINTS' result.jdx) |
| 5 num_peaks=$(echo "$kword" | sed 's/^[^=]*=//') | 5 num_peaks=$(echo "$kword" | sed 's/^[^=]*=//') |
| 6 echo `pwd` | 6 echo `pwd` |
| 7 sed -n '/PEAK/,/END/{/PEAK/!{/END/!p}}' result.jdx > temp.dat | 7 sed -n '/PEAK/,/END/{/PEAK/!{/END/!p}}' result.jdx > temp.dat |
| 8 awk '{print $1, $2}' temp.dat > tempa.dat | 8 awk '{print $1, $2}' temp.dat > tempa.dat |