InChI

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Revision as of 10:28, 30 January 2006 by Ghutchis (Talk | contribs)

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Filename Extensions inchi
Chemical MIME Type Undefined
Specification URL http://www.iupac.org/inchi/
Import No
Export Yes
Open Babel Version 2.0.0 and later

Options

 IUPAC/NIST molecular identifier
 Write Options e.g. -xat 
  t add molecule name
  a output auxilliary information
  u output only unique molecules
  U output only unique molecules and sort them
  e compare first molecule to others
  w don't warn on undef stereo or charge rearrangement
 

Additional Comments