InChI

From Open Babel

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)

Options

 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.