On 23/03/2020 12:21, Peng Yu wrote:
Hi,
I don't find how to take inchikey input and convert it to other
formats.
You should read about what really is an inchikey:
https://en.wikipedia.org/wiki/International_Chemical_Identifier#InChIKey
While you are at it, maybe you can read about what is a one way
hash function.
PS: there is an unpractical way though: compute the inchikey of all
possible
molecules, until you hit the key that you were looking for.
http://openbabel.org/docs/current/FileFormats/Overview.html
I got the following error. Could anybody show me the correct way to
make the conversion? Thanks.
$ obabel -iinchikey <(echo GFAUNYMRSKVDJL-UHFFFAOYSA-N) -o smiles -O
/dev/stdout
Invalid input format
Open Babel 3.0.0 -- Oct 27 2019 -- 13:55:24
Usage:
obabel [-i<input-type>] <infilename> [-o<output-type>] -O<outfilename>
[Options]
Try -H option for more information.
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