Convert cluster object back to cif

Py-ChemShell
1

Hello,

I was wondering if there was a way to convert a cluster object back to the cif format.

Thank you!

2

Hi,

At present unfortunately Py-ChemShell does not have native support for the CIF file format. This will be added in a future version of the code, but in the meantime you could try converting it using the tools described here: Fragment Conversion — Py-ChemShell 21.0.1 documentation

Best wishes,

Tom