> They're all database lookups AFAIK. If all you want is more keys, you
> need the biggest database. If ChemSpider has a larger molecule database
> than PubChem, then it will be "more comprehensive".
Which one is the most comprehensive according to your experience?
--
Regards,
Peng
On 3/23/2020 2:28 PM, Peng Yu wrote:
As noted, these will only work for molecules in PubChem (the NIH resolver)
and UniChem (the Chembl resolver).
I see ChemSpider is mentioned here. Is it more comprehensive than
PubChem and ChEMBL? Thanks.
They're all database lookups AFAIK. If all you
> There are several 'resolvers' out there for InChi Keys.
> https://cactus.nci.nih.gov/blog/?tag=inchikey-resolver
> http://chembl.blogspot.com/2016/03/this-python-inchi-key-resolver-will.html
>
> As noted, these will only work for molecules in PubChem (the NIH resolver)
> and UniChem (the Chembl
> PS: there is an unpractical way though: compute the inchikey of all possible
>molecules, until you hit the key that you were looking for.
There are several 'resolvers' out there for InChi Keys.
https://cactus.nci.nih.gov/blog/?tag=inchikey-resolver
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
inchikey is write only.
On Sun, Mar 22, 2020 at 11:21 PM Peng Yu wrote:
> Hi,
>
> I don't find how to take inchikey input and convert it to other formats.
>
> http://openbabel.org/docs/current/FileFormats/Overview.html
>
> I got the following error. Could anybody show me the correct way to
>
Hi,
I don't find how to take inchikey input and convert it to other formats.
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
