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remove shell scripts run with subprocess() and launch foldx directly from python

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This commit is contained in:
Tanushree Tunstall 2021-02-08 18:06:02 +00:00
parent d4a7e3b635
commit f95f2a3c93
6 changed files with 86 additions and 17 deletions
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9
foldx/test2/runcomplex.sh
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@ -1,9 +0,0 @@
PDB=$1
A=$2
B=$3
OUTDIR=$4
cd ${OUTDIR}
logger "Running runcomplex"
foldx --command=AnalyseComplex --pdb="${PDB}_Repair.pdb" --analyseComplexChains=${A},${B} --water=PREDICT --vdwDesign=1 --output-dir=${OUTDIR}
cp ${OUTDIR}/Summary_${PDB}_Repair_AC.fxout ${OUTDIR}/Summary_${PDB}_Repair_AC.txt
#sed -i .bak -e 1,8d ${OUTDIR}/Summary_${PDB}_Repair_AC.txt