indigo-cano1
Produce canonical smiles or layered code for molecules in mol or sdf format
Usage
indigo-cano -
SMILES
[parameters]
Overview
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'