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executable file 54 lines (32 sloc) 1.44 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/ECFC4
$HOME/mycode/chemblScript1.sh ECFC 2 DAYLIGHT_INVARIANT_RING $HOME/mydata/raw/$rawDataDir/$sdfFile $HOME/mydata/raw/$rawDataDir/ECFC4 chembl_id LIBSVM_SPARSE_FREQUENCY
mkdir $HOME/mydata/raw/$rawDataDir/DFS8
$HOME/mycode/chemblScript1.sh DFS 8 ELEMENT_SYMBOL $HOME/mydata/raw/$rawDataDir/$sdfFile $HOME/mydata/raw/$rawDataDir/DFS8 chembl_id LIBSVM_SPARSE_FREQUENCY
mkdir $HOME/mydata/raw/$rawDataDir/ECFC6
$HOME/mycode/chemblScript1.sh ECFC 3 ELEMENT_SYMBOL $HOME/mydata/raw/$rawDataDir/$sdfFile $HOME/mydata/raw/$rawDataDir/ECFC6 chembl_id LIBSVM_SPARSE_FREQUENCY
dirName=$HOME/mydata/raw/$rawDataDir/ECFC4
outFile=ECFC4.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/DFS8
outFile=DFS8_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/ECFC6
outFile=ECFC6_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