diff options
Diffstat (limited to 'scripts/main.sh')
| -rwxr-xr-x | scripts/main.sh | 9 |
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 |