#!/bin/bash

####SOURCE THE CORRECT ENVIRONMENTS!!!!

#source ~stefan/.cshrc_dbgen_corina
#source /nfs/soft/jchem/jchem-19.15/env.csh

ls *_left > list-left

for i in `cat list-left`
do

mkdir ${i}-test

cp ${i} ${i}-test/.
cp build_database_ligand.sh ${i}-test/.

cd ${i}-test

rm -rf finished
rm -rf archive

count=1

n=`cat ${i} | wc -l`

while [ ! -d finished ]
do

head -$count ${i} | tail -1 > test.smi

./build_database_ligand.sh test.smi -H 7.4 --no-db --no-mol2 --save-table --single

o=$(($n-$count+1))

tail -$o ${i} > ${i}-resubmit

count=$(($count+1))

done

rm ${i}-fails

cat archive/REAL3*/input.ism >> ${i}-fails

cp  ${i}-resubmit ../.

cd ..

done