Earlier this year, IUPAC released an update to InChI that features the new "Standard InChI" and "Standard InChIKey".
http://www.iupac.org/inchi/release102final.html
For "Standard InChI", this is not a change to the InChI algorithm, but a standardization of what options are used for generating InChI and the insertion of the letter 'S' into the version string. For "Standard InChIKey", the hashing scheme has been changed so that InChIKey is now 27 characters instead of 25.
Normally when InChI releases an update, we'll replace the inchi library in the chemistry package and add any new features that may have been added to the relevant component interfaces. This time, there's an issue because the "non-standard" options have been deprecated in the new library. This includes the FixedH option for distinguishing tautomers, the RecMet option for detailing bonds to metals and the stereochemistry options (SAbs, SRel, SRac, etc). These options are currently all available in PP75, but none of them are enabled by default.
In order to allow users access to both the new Standard InChI as well as the older non-standard options, we would have to include both the current and previous versions of the InChI library. Should we do this? Is anyone using the "non-standard" options?
http://www.iupac.org/inchi/release102final.html
For "Standard InChI", this is not a change to the InChI algorithm, but a standardization of what options are used for generating InChI and the insertion of the letter 'S' into the version string. For "Standard InChIKey", the hashing scheme has been changed so that InChIKey is now 27 characters instead of 25.
Normally when InChI releases an update, we'll replace the inchi library in the chemistry package and add any new features that may have been added to the relevant component interfaces. This time, there's an issue because the "non-standard" options have been deprecated in the new library. This includes the FixedH option for distinguishing tautomers, the RecMet option for detailing bonds to metals and the stereochemistry options (SAbs, SRel, SRac, etc). These options are currently all available in PP75, but none of them are enabled by default.
In order to allow users access to both the new Standard InChI as well as the older non-standard options, we would have to include both the current and previous versions of the InChI library. Should we do this? Is anyone using the "non-standard" options?
