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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/deprecated_shell/repairPDB.sh Executable file
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@ -0,0 +1,9 @@
INDIR=$1
PDB=$2
OUTDIR=$3
cd ${OUTDIR}
logger "Running repairPDB"
#foldx --command=RepairPDB --pdb="${PDB}.pdb" --ionStrength=0.05 --pH=7 --water=PREDICT --vdwDesign=1 outPDB=true --output-dir=${OUTDIR}
foldx --command=RepairPDB --pdb-dir=${INDIR} --pdb=${PDB} --ionStrength=0.05 --pH=7 --water=PREDICT --vdwDesign=1 outPDB=true --output-dir=${OUTDIR}