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#! /bin/bash
# Moves to another directory all SMILES containing a carbon atom which
# appears not to be tetravalent. These SMILES should be checked to see if
# they are organometallic compounds, they contain bonds with wrong bond orders
# or are genuine radicals (quite infrequent).
[ -d ../working ] || mkdir ../working
for i in `ls *.smi` ; do
dato=`cat $i | grep [[]C[]]`
if [ "$dato" != "" ]; then
mv $i ../working
else
dato=`cat $i | grep [[]CH[]]`
if [ "$dato" != "" ]; then
mv $i ../working
else
dato=`cat $i | grep [[]CH2[]]`
if [ "$dato" != "" ]; then
mv $i ../working
else
dato=`cat $i | grep [[]CH3[]]`
if [ "$dato" != "" ]; then
mv $i ../working
fi
fi
fi
fi
done
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