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#! /bin/bash
# Moves to another directory all SMILES containing a nitrogen atom which
# appears not to be trivalent. These SMILES should be checked,
# in many cases, they are coordination compounds with correct brackets around
# the nitrogen.
[ -d nrad ] || mkdir nrad
for i in `ls *.smi` ; do
radical=no
dato=`cat $i | grep [[]N[]]`
if [ "$dato" != "" ]; then
radical=si
else
dato=`cat $i | grep [[]NH[]]`
if [ "$dato" != "" ]; then
radical=si
else
dato=`cat $i | grep [[]NH2[]]`
if [ "$dato" != "" ]; then
radical=si
else
dato=`cat $i | grep [[]NH3[]]`
if [ "$dato" != "" ]; then
radical=si
fi
fi
fi
fi
if [ "$radical" == "si" ]; then
mv $i nrad
fi
done
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