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<mailto: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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