[Rdkit-discuss] Using inchikey as entry

[Kazmierczak Stéphane]

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

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
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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