Usage:
indigo-deco files [options]
Performs molecule scaffold detection and R-group deconvolution
Accepted formats are: Molfile, SDFile, RDFile, SMILES
Options:
-h print this help message
-a calculate approximate scaffold (default is exact)
-s write maximum found scaffold to molfile
-S write all found scaffolds to SD-file
-d do not calculate scaffold, but load it from file
-o write resulting highlighted molecules to file
-r write resulting molecules with separated r-groups to file
-na no aromatic consideration
-- marks 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
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
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
save highlighted molecules to hl.sdf