Difference between revisions of "Canonical SMILES"

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pasricc4tva
 
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Revision as of 00:15, 27 September 2007

pasricc4tva

Filename Extensions can
Chemical MIME Type chemical/x-daylight-smiles
Specification URL http://www.daylight.com/smiles/f_smiles.html
Import No
Export Yes
Open Babel Version 2.1 and later

Options

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

Additional Comments

See also, the "regular" SMILES format, which results in faster output, since no canonical numbering is performed.