Difference between revisions of "InChI"
From Open Babel
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Revision as of 22:14, 27 September 2007
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|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.
Experimental InChI read support was added in version 2.1, although this does not always support stereochemistry.