File: completalowz

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smiles-scripts 0.4.0%2Bdfsg-3
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[ -d full ] || mkdir full
[ -d done ] || mkdir done
[ -d polymer ] || mkdir polymer
[ -d erroneous ] || mkdir erroneous
for i in `ls *.cif` ; do
  cif_molecule -1 -g --bump-distance-factor 0.5 --preserve-stoichiometry $i | cif_sort_atoms -Z -r > full/$i
  cat full/$i | grep is_polymer | grep yes >/dev/null && mv full/$i polymer/$i
  [[ -a full/$i ]] && {
    [[ -s full/$i ]] || {
      rm -f full/$i
      mv $i erroneous
    }
  }
  [[ -s $i ]] && mv $i done
done