blob: a86f675f07e650a65c3e7163de3a7f5808dd1052 (
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|
if [ -z "$1" ]
then
echo "CSV path not provided! 😠"
exit
fi
input="$1"
echo "Reading ligands from $input"
total=$(wc -l $input | awk '{print $1}')
file=1
while IFS= read -r line
do
mails=$(echo $line | tr "," "\n")
i=0
code=""
echo "Structure $file of $total"
for a in $mails; do
i=$((i+1))
if ((i == 1))
then
code=$(echo "$a")
fi
if ((i == 2))
then
echo "==========================================="
echo "Generating Structure for $a"
fi
if ((i == 3))
then
echo "obabel -:"$a" --gen3d -opdbqt -O$code.pdbqt"
obabel -:"$a" --gen3d -opdbqt -O$code.pdbqt
echo "==========================================="
fi
mv $code.pdbqt ligands/
done
file=$((file+1))
done < "$input"
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