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/
  |notes=Export only
+
  |import=No
 +
|export=Yes
 +
|version=2.0.0 and later
 +
|dimensionality=0D
 
  |options=
 
  |options=
 
<pre>
 
<pre>

Revision as of 10:28, 30 January 2006

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