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
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 Fel
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