refactor foldx pipeline to include:

* command-line args
* creating necessary dirs automagically
* code cleanup, syntax errors, etc etc
This commit is contained in:
Tanushree Tunstall 2020-06-30 17:14:30 +01:00
parent e8a66a7a94
commit 973a1a33da
12 changed files with 700 additions and 56 deletions

7
foldx/runPrintNetworks.sh Executable file
View file

@ -0,0 +1,7 @@
PDB=$1
n=$2
OUTDIR=$3
logger "Running runPrintNetworks"
cd ${OUTDIR}
foldx --command=PrintNetworks --pdb="${PDB}_Repair_${n}.pdb" --water=PREDICT --vdwDesign=1 --output-dir=${OUTDIR}