NAME

       smi_canonicalise - canonicalise SMILES

DESCRIPTION

       USAGE

              smi_canonicalise [<args>] [<files>]

       DESCRIPTION

              smi_canonicalise  reads in files with SMILES descriptors and outputs them according
              to stable atom ordering established by Graph::Nauty.  Moieties, if more  than  one,
              are ordered in lexicographic order.

       OPTIONS

       --infer-hydrogens
              infer hydrogen atom counts according to valency rules [default]

       --no-infer-hydrogens
              do not infer hydrogen atom counts

       --aromatise
              aromatise Kekule structures (experimental)

       --no-aromatise
              do not attempt to aromatise [default]

       --kekulise
              kekulise simple aromatic structures (experimental)

       --no-kekulise
              do not attempt to kekulise [default]

       --random-order
              instead of canonical, output SMILES in random order (useful for testing)

       --help print usage message and exit