NAME

       indigo-deco - molecule scaffold detection and R-group deconvolution

SYNOPSIS

       indigo-deco files [parameters]

       indigo-deco -h

DESCRIPTION

       indigo-deco perfoms molecule scaffold detection and R-group deconvolution. Accepted formats are: Molfile,
       SDFile, RDFile, SMILES and CML.

OPTIONS

       indigo-deco accepts the following parameters.

       -h     Print help message

       -a     Calculate approximate scaffold (default is exact)

       -s <file>
              Write maximum found scaffold to molfile

       -S <file>
              Write all found scaffolds to SD-file

       -l <file>
              Do not calculate scaffold, but load it from file

       -sr <file>
              Write scaffold with R-sites to a file

       -o <file>
              Write resulting highlighted molecules to file

       -r <file>
              Write resulting molecules with separated r-groups to file

       -na    No aromatic consideration

       --     Marks the end of options

EXAMPLES

       indigo-deco *.mol -o hl.sdf -s scaf.sdf
              Read molecules from molfiles in the current directory, save maximum found scaffold to scaf.mol and
              save highlighted molecules to hl.sdf.

       indigo-deco structure.mol many.sdf -s scaf.mol -S allscafs.sdf -r rg.sdf
              Read  one molecule from structure.mol and multiple molecules from many.sdf, save molecules with r-
              rgoups to rg.sdf and save all found scaffolds to allscafs.sdf.

       indigo-deco *.smi -d readyscaf.mol -o hl.sdf
              Read multiple molecules from every SMILES file  in  the  current  directory,  read  scaffold  from
              readyscaf.mol and save highlighted molecules to hl.sdf.

AUTHOR

       This  manual  page  was  written by Daniel Leidert <dleidert@debian.org>, for the Debian GNU/Linux system
       (but may be used by others).