smi_isomorphism1
Detect isomorphism between smiles
Overview
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
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--remove-alkali-bonds -
add alkali bond removal to the list of simplifications
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--print-side-of-superfluous-moieties -
identify which of the compared sides has superfluous molecular entities
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--check-isomorphism -
perform an extra isomorphism check on molecular entities detected as isomorphic by comparing their canonical representations
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--help -
print usage message and exit
History
- Debian 13 (Trixie): the text shown here
- Debian 12 (Bookworm)
--print-side-of-superfluous-moieties since Debian 13 (Trixie);
--remove-alkali-bonds since Debian 13 (Trixie).