diff options
| -rw-r--r-- | app/scripts/add-pictures.py | 2 | ||||
| -rw-r--r-- | app/scripts/get_dock_score.py | 10 | ||||
| -rwxr-xr-x | app/scripts/main.sh | 2 | ||||
| -rw-r--r-- | app/scripts/makeReport.py | 2 |
4 files changed, 11 insertions, 5 deletions
diff --git a/app/scripts/add-pictures.py b/app/scripts/add-pictures.py index 95079f0..5d01c50 100644 --- a/app/scripts/add-pictures.py +++ b/app/scripts/add-pictures.py @@ -1,4 +1,4 @@ -print("## Figures", end="\n\n") +print("# Figures", end="\n\n") print("{width=100%}", end="\n\n") print("{width=100%}", end="\n\n") diff --git a/app/scripts/get_dock_score.py b/app/scripts/get_dock_score.py index c8b87d5..c4cc30d 100644 --- a/app/scripts/get_dock_score.py +++ b/app/scripts/get_dock_score.py @@ -1,5 +1,5 @@ #!/usr/bin/python3 - +from datetime import datetime import argparse parser = argparse.ArgumentParser(description="Get Docking Score") @@ -21,7 +21,11 @@ ligand = args.ligand from os.path import basename -print("# " + str(basename(protein)).replace(".pdbqt","") + "-" + str(basename(ligand)).replace("_out.pdbqt",""), end="\n\n") +print("% Molecular Docking of " + str(basename(ligand)).replace("_out.pdbqt","") + " with " +str(basename(protein)).replace(".pdbqt","")) +print("%") +print("% " + str(datetime.now().strftime("%b %d, %Y"))) + +print(""%(str(basename(ligand)).replace("_out.pdbqt","")),end="\n\n") from tabulate import tabulate @@ -41,6 +45,6 @@ for line in lines: if ta != []: results.append(ta) -print("## Docking Scores",end="\n\n") +print("# Docking Score",end="\n\n") print(tabulate(results,headers=["No.","Affinity","rmsd l.b","rmsd u.b"])) print("",end="\n\n") diff --git a/app/scripts/main.sh b/app/scripts/main.sh index b1c789c..7ad044c 100755 --- a/app/scripts/main.sh +++ b/app/scripts/main.sh @@ -142,6 +142,8 @@ fi if [[ $interactions == "true" ]]; then file=$(echo "$ligandPath" | cut -f 1 -d '.') python3 ./get-best.py -p $proteinPath -l "$(echo $file)_out.pdbqt" + echo "Generating SVG of Compound" + obabel $ligandPath -O compound.svg echo "Running PLIP" plip -f best.pdb -qpxy echo "Getting Dock Score" diff --git a/app/scripts/makeReport.py b/app/scripts/makeReport.py index 4f693ac..e12569c 100644 --- a/app/scripts/makeReport.py +++ b/app/scripts/makeReport.py @@ -49,7 +49,7 @@ name = doc.report.pdbid.cdata # print(("# " + (name.replace("_"," ")).replace("PROTEIN","")), end="\n\n") fallback = 0 -print("## Visualisation", end="\n\n") +print("# Visualisation", end="\n\n") print(f"", end="\n\n") natural_ligands = [] |