Hello,
I am trying to convert a .cif file to a xyz of the unit cell, using the
openbabel python bindings. The working CLI that I am trying to implement is:
obabel source.cif -O output.xyz --fillUC strict
I need to add the "--fillUC strict" option to the conversion in Python (2.7.6)
. Something like:
import openbabel
obConversion = openbabel.OBConversion()
obConversion.SetInAndOutFormats("cif", "xyz")
obConversion.AddOption("fillUC",openbabel.OBConversion.GENOPTIONS,"strict")
mol = openbabel.OBMol()
obConversion.ReadFile(mol, "source.cif")
obConversion.WriteFile(mol, 'output.xyz')
This produces the same output I would get from the CLI call without the
"--fillUC strict" option (it seems to be ignoring this). I don't really know if
I am invoking the AddOption syntax correctly - I have tried various mutations
of the above syntax without success. Any help would be greatly appreciated!
Best,
JP
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