InChI Key

Is there any way to generate an InChI key for a given InChI string using molconvert? If not, is this possibly on the future roadmap?





Thanks,


Craig

Aplogies for the late answer, I was on holiday.


InChI 1.02 is still beta. As soon as the final release is available we will add its features - including InChIKey - to our softwares.





Best Regards,


Peter

Hi,





I just looked at http://www.iupac.org/inchi/download/index.html


and it seems that the final version 1.02 was just upladed on January 10, 2009.








InChI version 1 (software version 1.02 for Standard InChI/InChIKey) (January 2009)


The API contains Windows VC and GCC code (LINUX, MAC and WIN)





Currently this can be done with the Inchi binaries itself or OpenBabel but not


with Marvin or cxcalc. Would it be possible to include the InChiKey output for Marvin and cxcalc?





Thanks alot.


Tobias

Hi,





I've also read about the release on the InChI mailing list, and we are going to support the new format, but because of the important tasks in the next release, we could not add it to Marvin yet, but we will add it soon.














Best Regards,





Peter

Hi,

Sorry for not responding in this topic. InChIKey is already available in Marvin.

Best Regards, Peter