INDIGO-CANO(1) | User Manual | INDIGO-CANO(1) |
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).
29/12/2013 | indigo |