Re: [Rdkit-discuss] Using inchikey as entry

2017-08-02 Thread 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 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 imposs

Re: [Rdkit-discuss] Using inchikey as entry

2017-08-01 Thread David Hall
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 num

[Rdkit-discuss] Using inchikey as entry

2017-08-01 Thread Kazmierczak Stéphane
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 ? -