Thank you Prof. Jensen. I will study the module.
Best,
Chenyang
On Thu, May 24, 2018 at 1:30 AM, Jan Halborg Jensen <jhjen...@chem.ku.dk>
wrote:
> Have a look at write_xtb_input_file in this module: https://github.com/
> jensengroup/take_elementary_step/blob/master/write_input_files.py
>
> The xtb input is simple an xyz file with some additional lines below if
> the molecule is charged. You can simply those lines in the code.
>
> Best regards, Jan
>
> On 23 May 2018, at 17:23, 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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