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 <[email protected]>, for the Debian GNU/Linux system (but may be used by others).