NAME

       smi_isomorphism - detect isomorphism between SMILES

DESCRIPTION

       USAGE

              smi_isomorphism [<args>] [<files>]

       DESCRIPTION

              smi_isomorphism reads in files with three tab-separated columns:

              <ID> <SMILES_1> <SMILES_2>

              The program then attempts to detect isomorphism between <SMILES_1> and <SMILES_2> on each line. If
              immediate isomorphism is not detected, step-by-step simplifications are performed in order to lead
              both SMILES to isomorphism.

       OPTIONS

       --remove-alkali-bonds
              add alkali bond removal to the list of simplifications

       --print-side-of-superfluous-moieties
              identify which of the compared sides has superfluous molecular entities

       --check-isomorphism
              perform an extra isomorphism check on molecular entities detected as isomorphic by comparing their
              canonical representations

       --help print usage message and exit

smi_isomorphism 0.3.0+svn878+branch+system+deps    March 2025                                 SMI_ISOMORPHISM(1)