refactor foldx pipeline to include:
* command-line args * creating necessary dirs automagically * code cleanup, syntax errors, etc etc
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12 changed files with 700 additions and 56 deletions
7
foldx/runPrintNetworks.sh
Executable file
7
foldx/runPrintNetworks.sh
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PDB=$1
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n=$2
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OUTDIR=$3
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logger "Running runPrintNetworks"
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cd ${OUTDIR}
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foldx --command=PrintNetworks --pdb="${PDB}_Repair_${n}.pdb" --water=PREDICT --vdwDesign=1 --output-dir=${OUTDIR}
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