#! /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 crad ] || mkdir crad
for i in `ls *.smi` ; do
   dato=`cat $i | grep [[]c[]]`
   if [ "$dato" != "" ]; then
     mv $i crad
   else  
     dato=`cat $i | grep [[]cH[]]`
     if [ "$dato" != "" ]; then
       mv $i crad
     fi
   fi
done
