Man page - smi_isomorphism(1)

Packages contains this manual

Package:  smiles-scripts
apt-get install smiles-scripts

Manuals in package:
• cdkdepict(1)
• cdksdf2smiles(1)
• smi_isomorphism(1)
• sdf-to-smi(1)
• cdkcif2xyz(1)
• cdkcif2smiles(1)
• smi_canonicalise(1)
• cdkcif2sdf(1)
• cdkrecharge(1)
Documentations in package:
• smiles-scripts

Manual

SMI_ISOMORPHISM

NAME
DESCRIPTION

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NAME

smi_isomorphism - detect isomorphism between SMILES

DESCRIPTION

USAGE

smi_isomorphism [<args>] [<files>]

DESCRIPTION

smi_isomorphism reads in files with three tab-separated columns:

<ID> <SMILES_1> <SMILES_2>

The program then attempts to detect isomorphism between <SMILES_1> and <SMILES_2> on each line. If immediate isomorphism is not detected, step-by-step simplifications are performed in order to lead both SMILES to isomorphism.

OPTIONS
--remove-alkali-bonds

add alkali bond removal to the list of simplifications

--print-side-of-superfluous-moieties

identify which of the compared sides has superfluous molecular entities

--check-isomorphism

perform an extra isomorphism check on molecular entities detected as isomorphic by comparing their canonical representations

--help

print usage message and exit

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