bionic (1) indigo-cano.1.gz

NAME

       indigo-cano - produce canonical SMILES or layered code for molecules in MOL or SDF format

SYNOPSIS

       indigo-cano filename.{mol,rdf,rdf.gz,sdf,sdf.gz,smi} [parameters]

       indigo-cano - SMILES [parameters]

DESCRIPTION

       indigo-cano is used to produce canonical SMILES or layered code for molecules in MOL or SDF format.

OPTIONS

       indigo-cano  expects  a file or SMILES code on the standard input, which then might be followed by one or
       more of the following parameters.

       -smiles
              Output canonical SMILES (default)

       -layered
              Output canonical layered code

       -id <string>
              ID field with the given name in an SDF file

       -no-arom
              Do not aromatize molecules

       -no-tetrahedral
              Ignore tetrahedral stereocenters

       -no-cistrans
              Ignore cis-trans bonds information

EXAMPLES

       indigo-cano infile.sdf
       indigo-cano infile.sdf.gz -id molregno > results.txt
       indigo-cano infile.smi -layered -no-cistrans
       indigo-cano - 'NC1C=CC(O)=CC=1'

AUTHOR

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