Difference between revisions of "InChI"

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Line 3: Line 3:
 
  |mime=Undefined
 
  |mime=Undefined
 
  |url=http://www.iupac.org/inchi/
 
  |url=http://www.iupac.org/inchi/
  |import=No
+
  |import=Yes
 
  |export=Yes
 
  |export=Yes
  |version=2.0.0 and later
+
  |version=2.0.0 and later (2.1 and later for read support)
 
  |dimensionality=0D
 
  |dimensionality=0D
 
  |options=
 
  |options=
Line 11: Line 11:
 
  IUPAC/NIST molecular identifier
 
  IUPAC/NIST molecular identifier
 
  Write Options e.g. -xat  
 
  Write Options e.g. -xat  
 +
  X <Option string> List of InChI options
 
   t add molecule name
 
   t add molecule name
 
   a output auxilliary information
 
   a output auxilliary information
Line 17: Line 18:
 
   e compare first molecule to others
 
   e compare first molecule to others
 
   w don't warn on undef stereo or charge rearrangement
 
   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.
 
  </pre>
 
  </pre>
 
}}
 
}}
 +
 +
Experimental InChI read support was added in version 2.1, although this does not always support stereochemistry.
  
 
[[Category:Formats]]
 
[[Category:Formats]]

Revision as of 05:02, 9 April 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)

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.