From 6e45140c59253fb2f286bfd73f763c18e7ef104b Mon Sep 17 00:00:00 2001 From: Navan Chauhan Date: Mon, 6 Jul 2020 13:03:43 +0530 Subject: added docking score feeature to main.sh and report generation --- scripts/main.sh | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) (limited to 'scripts/main.sh') diff --git a/scripts/main.sh b/scripts/main.sh index 90d128b..68397fb 100755 --- a/scripts/main.sh +++ b/scripts/main.sh @@ -145,7 +145,8 @@ fi if [[ $interactions == "true" ]]; then python3 /src/scripts/get-best.py -p $proteinPath -l "$(echo $file)_out.pdbqt" python3 /src/plip/plipcmd.py -f best.pdb -qpxy - python3 /src/scripts/makeReport.py --input . > report.md + python3 /src/scripts/get_dock_score.py -l "$(echo $file)_out.pdbqt" -p $proteinPath > report.md + python3 /src/scripts/makeReport.py --input . >> report.md pandoc -V geometry:margin=1in report.md --pdf-engine=xelatex -o $name.pdf fi -- cgit v1.2.3