Mercurial > repos > recetox > qcxms_neutral_run

diff msp_out.sh @ 1:0d9d72ef658f draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 4018b84dd3c735d16f488094f001a19e634fe1a2
author recetox
date Fri, 08 Mar 2024 10:55:21 +0000
parents 1d3fd08e50ff
children
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--- a/msp_out.sh	Thu Feb 22 08:41:17 2024 +0000
+++ b/msp_out.sh	Fri Mar 08 10:55:21 2024 +0000
@@ -1,6 +1,6 @@
 #!/bin/sh
 
-molname=`sed -n '2{p;q}'  TMPQCXMS/TMP.1/start.xyz`
+molname=`sed -n '1{p;q}'  molname.txt`
 kword=$(grep 'NPOINTS' result.jdx)
 num_peaks=$(echo "$kword" | sed 's/^[^=]*=//')
 echo `pwd`