Codename: inchi, inchikey
The Marvin beans and applications are able to import and export IUPAC InChI files, and export IUPAC InChIKey files. This function does not work in the applets (except signed applets).
The export makes an inchi with AuxInfo by default. The import requires an inchi string (AuxInfo is optional). Without AuxInfo, the generated molecule does not include coordinates.
At the moment Linux, Windows and Mac platforms are supported, but we will also add Sun and possibly HP Unix.
Since Marvin 5.2.2 the InChI 1.02 version is integrated, which enables to export InChiKey as an export option, since Marvin 5.2.5 InChIKey export format is also added.
Export options can be specified in the format string. The format descriptor and the options are separated by a colon, the options by commas.
... Basic options for aromatization and H atom adding/removal SNon Exclude stereo (Deafult: Include Absolute stereo) SRel Relative stereo SRac Racemic stereo SUCF Use Chiral Flag: On means Absolute stereo, Off - Relative SUU Include omitted unknown/undefined stereo NEWPS Narrow end of wedge points to stereocenter (default: both) RecMet Include reconnected metals results FixedH Mobile H Perception Off (Default: On) AuxNone Omit auxiliary information (default: Include) NoADP Disable Aggressive Deprotonation (for testing only) Compress Compressed output DoNotAddH Don't add H according to usual valences: all H are explicit Tabbed Separate structure number, InChI, and AuxIndo with tabs Key Exports the InChIKey as well
InchiExport uses the InChI format, InChITM Material is © IUPAC 2005