Mercurial > repos > recetox > qcxms_getres
annotate msp_out.sh @ 3:89b026d67e9f draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 5a088c3d758c9a1dbd119dad55ecffa173139a40
author | recetox |
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date | Thu, 17 Oct 2024 06:17:37 +0000 |
parents | ef51824f6d04 |
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ef51824f6d04
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
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1 #!/bin/sh |
ef51824f6d04
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
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2 |
ef51824f6d04
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
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3 molname=`sed -n '1{p;q}' molname.txt` |
ef51824f6d04
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
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4 kword=$(grep 'NPOINTS' result.jdx) |
ef51824f6d04
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
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5 num_peaks=$(echo "$kword" | sed 's/^[^=]*=//') |
ef51824f6d04
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
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6 echo `pwd` |
ef51824f6d04
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
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7 sed -n '/PEAK/,/END/{/PEAK/!{/END/!p}}' result.jdx > temp.dat |
ef51824f6d04
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
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8 awk '{print $1, $2}' temp.dat > tempa.dat |
ef51824f6d04
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
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9 sed "1s/^/NAME: $molname\nNum Peaks: $num_peaks\n/" tempa.dat >> simulated_spectra.msp |
ef51824f6d04
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
parents:
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changeset
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10 sed -i '$a\ ' simulated_spectra.msp |
ef51824f6d04
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
recetox
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11 rm temp.dat tempa.dat |