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executable file 42 lines (23 sloc) 1.03 KB
#!/bin/bash
#Copyright (C) 2018 Andreas Mayr
#Licensed under GNU General Public License v3.0 (see http://www.bioinf.jku.at/research/lsc/LICENSE and https://github.com/ml-jku/lsc/blob/master/LICENSE)
rawDataDir=chembl20
sdfFile=chembl_20.sdf
mkdir $HOME/mydata/raw/$rawDataDir/SHED
$HOME/mycode/chemblScript2.sh SHED ELEMENT_SYMBOL $HOME/mydata/raw/$rawDataDir/$sdfFile $HOME/mydata/raw/$rawDataDir/SHED chembl_id STRING_PATTERNS
mkdir $HOME/mydata/raw/$rawDataDir/CATS2D
$HOME/mycode/chemblScript2.sh CATS2D ELEMENT_SYMBOL $HOME/mydata/raw/$rawDataDir/$sdfFile $HOME/mydata/raw/$rawDataDir/CATS2D chembl_id STRING_PATTERNS
dirName=$HOME/mydata/raw/$rawDataDir/SHED
outFile=SHED_ES.fpf
rm $dirName/../$outFile
for i in `ls $dirName/myout*.res`; do
echo $i
head -n`wc -l $i |cut -f 1 -d " "` $i >> $dirName/../$outFile
done
dirName=$HOME/mydata/raw/$rawDataDir/CATS2D
outFile=CATS2D_ES.fpf
rm $dirName/../$outFile
for i in `ls $dirName/myout*.res`; do
echo $i
head -n`wc -l $i |cut -f 1 -d " "` $i >> $dirName/../$outFile
done