thanks for the info i didn't know about the hash, ok so as you suggest I
will try to use PubChem to convert them to smile then draw them with rdkit
On Tue, Aug 1, 2017 at 6:38 PM, David Hall wrote:
> I believe InchiKey uses a 1 way hash (sha-256), so what you are asking for
> is basically impossible. That is, to go from InchiKey to molecule requires
> already having a table of molecules corresponding to the InchiKeys. There
> are various services online that have such lookup tables for a large number
> of molecules (e.g. NCI CADD resolver, PubChem).
>
> -David
>
>
> On Aug 1, 2017, at 9:05 PM, Kazmierczak Stéphane
> wrote:
>
> Hello, I would like to draw molecules with rdkit, but only have inchikeys.
> I compiled rdkit with inchi support but it seems that I can only output
> inchikeys but not import them.
>
> Are there any api function that I am missing ?
>
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