indigo-cano − produce canonical SMILES or layered code for molecules in MOL or SDF format
indigo-cano filename.{mol,rdf,rdf.gz,sdf,sdf.gz,smi} [parameters]
indigo-cano − SMILES [parameters]
indigo-cano is used to produce canonical SMILES or layered code for molecules in MOL or SDF format.
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
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’
This manual page was written by Daniel Leidert <dleidert AT debian DOT org>, for the Debian GNU/Linux system (but may be used by others).