In reminiscence of old times, you can do this with the Chemical Identifier
Resolver, for instance with the SMILES string for ethanol, CCO:
https://cactus.nci.nih.gov/chemical/structure/CCO/file?format=xyz
On Wed, May 23, 2018 at 5:24 PM Chenyang Shi <cs3...@columbia.edu> wrote:
> Hi Everyone,
>
> I am seeking helps about how to convert a SMILES file to a series of
> coordinates for the molecule, in the format of xyz.
> I saw some online service that can do the job (e.g.
> http://www.cheminfo.org/Chemistry/Cheminformatics/FormatConverter/index.html),
> but it is not convenient to use.
>
> I am wondering how can we do this by writing RDKit code. A separate
> question is that is the converted molecular structure from SMILES the same
> as that taken from a crystal structure?
>
> Many thanks!
> Chenyang
>
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