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#! /bin/bash
# Moves to another directory all SMILES containing an aromatic nitrogen
# atom which appears with brackets. These SMILES should be checked,
# in many cases, they are coordination compounds, the nitrogen is cationic
# or has an H-atom that needs to be explicit, brackets being correct.
[ -d nrad ] || mkdir nrad
for i in `ls *.smi` ; do
dato=`cat $i | grep [[]n[]]`
if [ "$dato" != "" ]; then
echo $dato
mv $i nrad
else
dato=`cat $i | grep [[]n+[]]`
if [ "$dato" != "" ]; then
echo $dato
mv $i nrad
else
dato=`cat $i | grep [[]nH`
if [ "$dato" != "" ]; then
echo $dato
mv $i nrad
fi
fi
fi
done
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