Difference between revisions of "InChI"

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Revision as of 22:14, 27 September 2007


Filename Extensions inchi
Chemical MIME Type Undefined
Specification URL http://www.iupac.org/inchi/
Import Yes
Export Yes
Open Babel Version 2.0.0 and later (2.1 and later for read support)


 IUPAC/NIST molecular identifier
 Write Options e.g. -xat 
  X <Option string> List of InChI options
  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

 Input options, e.g. -at
  X <Option string> List of InChI options
  n molecule name follows InChI on same line
  a add InChI string to molecule name

 The InChI options should be space delimited in a single quoted string.
 See InChI documentation for possible options.

Additional Comments

Experimental InChI read support was added in version 2.1, although this does not always support stereochemistry.