Difference between revisions of "Canonical SMILES"
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Latest revision as of 06:20, 2 October 2007
|Chemical MIME Type||chemical/x-daylight-smiles|
|Open Babel Version||2.1 and later|
A linear text format which can describe the connectivity and chirality of a molecule, and has a single "canonical" form for any particular molecule, regardless of atom order. Write Options e.g. -xt i Includes isotopic and chiral markings n No molecule name t Molecule name only
See also, the "regular" SMILES format, which results in faster output, since no canonical numbering is performed.