NAME
smi_isomorphism - detect isomorphism between SMILES
DESCRIPTION
USAGE
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smi_isomorphism [<args>] [<files>]
DESCRIPTION
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smi_isomorphism reads in files with three tab-separated columns:
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<ID> <SMILES_1> <SMILES_2>
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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
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add alkali bond removal to the list of simplifications
- --print-side-of-superfluous-moieties
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identify which of the compared sides has superfluous molecular entities
- --check-isomorphism
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perform an extra isomorphism check on molecular entities detected as isomorphic by comparing their canonical representations
- --help
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print usage message and exit