tanu/LSHTM_analysis
1
0
Fork 0
Code Issues Pull requests Releases Wiki Activity

refactor foldx pipeline to include:

Browse source 
* 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
Download patch file Download diff file Expand all files Collapse all files

10
foldx/runcomplex.sh Executable file
View file

@ -0,0 +1,10 @@
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