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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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10
foldx/test2/mutruncomplex.sh
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@ -1,10 +0,0 @@
PDB=$1
A=$2
B=$3
n=$4
OUTDIR=$5
cd ${OUTDIR}
logger "Running mutruncomplex"
foldx --command=AnalyseComplex --pdb="${PDB}_Repair_${n}.pdb" --analyseComplexChains=${A},${B} --water=PREDICT --vdwDesign=1
cp ${OUTDIR}/Summary_${PDB}_Repair_${n}_AC.fxout ${OUTDIR}/Summary_${PDB}_Repair_${n}_AC.txt
#sed -i .bak -e 1,8d ${OUTDIR}/Summary_${PDB}_Repair_${n}_AC.txt