This is the command indigo-cano that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator
PROGRAM:
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'
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