Hi Peng, If you do >obabel -L formats, it says that inchikey is write-only.
I was able to convert smiles to inchikey in two ways: >obabel -i smi benzene.smi -o inchikey -O benzene.inchikey 1 molecule converted >obabel -:"c1ccccc1" -o inchikey -O benzene.inchikey 1 molecule converted The inchikey output was as follows: UHOVQNZJYSORNB-UHFFFAOYSA-N Best wishes, Rudy On Sun, Mar 22, 2020 at 1:09 AM Peng Yu <pengyu...@gmail.com> wrote: > Hi, > > I don't see how to convert smiles to inchikey in the command line. > Could anybody show me how to do the conversion with openbabel? Thanks. > > https://openbabel.org/docs/dev/Command-line_tools/babel.html > > -- > Regards, > Peng > > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
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