Hi
Open Babel will convert a wide range of structure formats and can produce
at least a couple of different flavours of Z-matrix, including MOPAC and
Gaussian. I'm not aware of any way to get a Z-matrix directly from RDKit
(but would be happy to find out I'm wrong).
Regards,
Chris Earnshaw
On 19 September 2017 at 16:15, Janusz Petkowski <jjpet...@mit.edu> wrote:
> Dear RDKit Community,
>
> I have a quick question. Is it possible to return a Z-matrix instead of
> the usual, Cartesian coordinates for a molecule in RDKit or do you know of
> any way of converting or generating Z-matrix coordinates for a batch of
> molecules?
>
> Thanks!
>
> Dr Janusz Petkowski
>
> Research Fellow at MIT EAPS <https://eapsweb.mit.edu/people/jjpetkow>
>
> Tel: +1 (617) 258 - 6910 <%28857%29%20777-6977>
>
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