SYNOPSISindigo-deco files [parameters]
DESCRIPTIONindigo-deco perfoms molecule scaffold detection and R-group deconvolution. Accepted formats are: Molfile, SDFile, RDFile, SMILES and CML.
OPTIONSindigo-deco accepts the following parameters.
- Print help message
- 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
- 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.
AUTHORThis manual page was written by Daniel Leidert <[email protected]>, for the Debian GNU/Linux system (but may be used by others).