diff options
| -rw-r--r-- | scripts/main_local.sh | 8 |
1 files changed, 4 insertions, 4 deletions
diff --git a/scripts/main_local.sh b/scripts/main_local.sh index bcbcf92..56cf73a 100644 --- a/scripts/main_local.sh +++ b/scripts/main_local.sh @@ -139,13 +139,13 @@ fi if [[ $visualisations == "true" ]]; then file=$(echo "$ligandPath" | cut -f 1 -d '.') - ./quick-ligand-protein.py -p $proteinPath -l "$(echo $file)_out.pdbqt" + quick-ligand-protein.py -p $proteinPath -l "$(echo $file)_out.pdbqt" fi if [[ $interactions == "true" ]]; then - ./get-best.py -p $proteinPath -l "$(echo $file)_out.pdbqt" - ./plipcmd.py -f best.pdb -qpxy - ./makeReport.py --input . > report.md + get-best.py -p $proteinPath -l "$(echo $file)_out.pdbqt" + plip -f best.pdb -qpxy + makeReport.py --input . > report.md pandoc -V geometry:margin=1in report.md --pdf-engine=xelatex -o $name.pdf fi |