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  • tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at

    r6253ed r2a0eb0  
    4141AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0)
    4242AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    43 AT_CHECK([../../molecuilder -i $file  -v 1 -I --select-molecule-by-id 0 -f ./BondFragment --distance 1.55 --order 2 --output-types "pcp"], 0, [ignore], [ignore])
     43AT_CHECK([../../molecuilder -i $file -I -v 1 --select-molecule-by-id 0 --select-molecules-atoms -f ./BondFragment --distance 1.55 --order 2 --output-types "pcp"], 0, [ignore], [ignore])
    4444#AT_CHECK([diff BondFragment0.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment0.conf], 0, [ignore], [ignore])
    4545#AT_CHECK([diff BondFragment1.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment1.conf], 0, [ignore], [ignore])
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