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Diffstat (limited to 'scripts/test.sh')
| -rw-r--r-- | scripts/test.sh | 63 |
1 files changed, 63 insertions, 0 deletions
diff --git a/scripts/test.sh b/scripts/test.sh new file mode 100644 index 0000000..3d5bf8f --- /dev/null +++ b/scripts/test.sh @@ -0,0 +1,63 @@ +#declare -a ligands=() +#for file in ./ligands/* +#do +# echo $file +# ligands+=("$(basename $file .pdbqt)") +#done +# +#for i in "${ligands[@]}"; do echo "$i"; done + +if [ -z "$1" ] + then + echo "CSV path not provided! 😠" + exit +fi +input="$1" + +ligands=() + +while IFS= read -r line +do + mails=$(echo $line | tr "," "\n") + i=0 + code="" + for a in $mails; do + i=$((i+1)) + if ((i == 1)) + then + code=$(echo "$a") + fi + if ((i == 2)) + then + #ligands+=("./ligands/$a.pdbqt") + ligands+=("$a") + fi + done +done < "$input" + +targets=() + +for file in ./configs/* +do + targets+=($file) +done + +for a in ${ligands[@]}; do + for target in ${targets[@]}; do + echo "Docking $(basename $target .txt) and $a" + vina --config $target --ligand ligands/$a.pdbqt + sentence=$(awk '{if(NR==2) print $0}' ./ligands/$(echo $a)_out.pdbqt) + mkdir -p ./Reports/$(basename $target .txt)/$(echo $a)/ + mkdir ./$(basename $target .txt)/ + cp ligands/$(echo $a)_out.pdbqt ./$(basename $target .txt)/ + mv ligands/$(echo $a)_out.pdbqt ./Reports/$(basename $target .txt)/$(echo $a)/$(echo $a).pdbqt + f=1 + for word in $sentence; do + if ((f == 4)) + then + echo "$(echo $a),$word" >> $(basename $target .txt).csv + fi + f=$((f+1)) + done + done +done
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