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INDIGO-CANO

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 AT debian DOT org>, for the Debian GNU/Linux system (but may be used by others).

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