diff options
| -rw-r--r-- | scripts/add-pictures.py | 6 | ||||
| -rwxr-xr-x | scripts/main.sh | 10 | ||||
| -rw-r--r-- | scripts/makeReport.py | 5 |
3 files changed, 12 insertions, 9 deletions
diff --git a/scripts/add-pictures.py b/scripts/add-pictures.py new file mode 100644 index 0000000..95079f0 --- /dev/null +++ b/scripts/add-pictures.py @@ -0,0 +1,6 @@ +print("## Figures", end="\n\n") + +print("{width=100%}", end="\n\n") +print("{width=100%}", end="\n\n") +print("{width=100%}", end="\n\n") +print("{width=100%}", end="\n\n")
\ No newline at end of file diff --git a/scripts/main.sh b/scripts/main.sh index 68397fb..a165994 100755 --- a/scripts/main.sh +++ b/scripts/main.sh @@ -137,16 +137,18 @@ if [[ $dockingCheck == "true" ]]; then vina --receptor $proteinPath --ligand $ligandPath --config $config fi -if [[ $visualisations == "true" ]]; then - file=$(echo "$ligandPath" | cut -f 1 -d '.') - python3 /src/scripts/quick-ligand-protein.py -p $proteinPath -l "$(echo $file)_out.pdbqt" -fi + if [[ $interactions == "true" ]]; then python3 /src/scripts/get-best.py -p $proteinPath -l "$(echo $file)_out.pdbqt" python3 /src/plip/plipcmd.py -f best.pdb -qpxy python3 /src/scripts/get_dock_score.py -l "$(echo $file)_out.pdbqt" -p $proteinPath > report.md python3 /src/scripts/makeReport.py --input . >> report.md + if [[ $visualisations == "true" ]]; then + file=$(echo "$ligandPath" | cut -f 1 -d '.') + python3 /src/scripts/quick-ligand-protein.py -p $proteinPath -l "$(echo $file)_out.pdbqt" + python3 /src/scripts/add-pictures.py + fi pandoc -V geometry:margin=1in report.md --pdf-engine=xelatex -o $name.pdf fi diff --git a/scripts/makeReport.py b/scripts/makeReport.py index c83928d..535da9b 100644 --- a/scripts/makeReport.py +++ b/scripts/makeReport.py @@ -455,9 +455,4 @@ elif fallback == 1: tableBody.append(l) print(tabulate(tableBody, headers=tableHeaders), end="\n\n") -print("## Figures", end="\n\n") -print(f"", end="\n\n") -print(f"", end="\n\n") -print(f"", end="\n\n") -print(f"", end="\n\n") |