Usage:
indigo-cano filename.{mol,smi,sdf,sdf.gz,rdf,rdf.gz} [parameters]
indigo-cano - SMILES [parameters]
Parameters:
-smiles Output canonical SMILES (default)
-layered Output canonical layered code
-id ID field in 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'