Provided by: indigo-utils_1.2.3-1_amd64
indigo-deco - molecule scaffold detection and R-group deconvolution
indigo-deco files [parameters] indigo-deco -h
indigo-deco perfoms molecule scaffold detection and R-group deconvolution. Accepted formats are: Molfile, SDFile, RDFile, SMILES and CML.
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
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.
This manual page was written by Daniel Leidert <email@example.com>, for the Debian GNU/Linux system (but may be used by others).