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authorNavan Chauhan <navanchauhan@gmail.com>2020-09-11 18:09:24 +0530
committerNavan Chauhan <navanchauhan@gmail.com>2020-09-11 18:09:24 +0530
commit9de8cfbf0e6c169f1819461e9816aa00ad31280e (patch)
treee634d6891a7786bca5cf067231da34d2b603dbc4 /scripts/main.sh
parent65bdfcb7877fb0fe4ed4f4823572a839f8925f49 (diff)
testing a patch for report and disabling tests for now
Diffstat (limited to 'scripts/main.sh')
-rwxr-xr-xscripts/main.sh9
1 files changed, 7 insertions, 2 deletions
diff --git a/scripts/main.sh b/scripts/main.sh
index a165994..9c93e06 100755
--- a/scripts/main.sh
+++ b/scripts/main.sh
@@ -140,15 +140,20 @@ fi
if [[ $interactions == "true" ]]; then
+ file=$(echo "$ligandPath" | cut -f 1 -d '.')
python3 /src/scripts/get-best.py -p $proteinPath -l "$(echo $file)_out.pdbqt"
+ echo "Running PLIP"
python3 /src/plip/plipcmd.py -f best.pdb -qpxy
+ echo "Getting Dock Score"
python3 /src/scripts/get_dock_score.py -l "$(echo $file)_out.pdbqt" -p $proteinPath > report.md
+ echo "Making partial report"
python3 /src/scripts/makeReport.py --input . >> report.md
if [[ $visualisations == "true" ]]; then
- file=$(echo "$ligandPath" | cut -f 1 -d '.')
+ echo "Creating Visualisations"
python3 /src/scripts/quick-ligand-protein.py -p $proteinPath -l "$(echo $file)_out.pdbqt"
- python3 /src/scripts/add-pictures.py
+ python3 /src/scripts/add-pictures.py >> report.md
fi
+ echo "Generating PDF"
pandoc -V geometry:margin=1in report.md --pdf-engine=xelatex -o $name.pdf
fi