I believe you want something of this sort (untested):
fillUC = openbabel.OBOp.FindType("fillUC")
fillUC.Do(myOBMol, "strict")
---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geo...@pitt.edu
web: http://hutchison.chem.pitt.edu/
> On May 19, 2016, at 11:03 AM, Jon Paul Janet <jpja...@mit.edu> wrote:
>
> 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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bring their own devices (BYOD) to work are irked by the imposition of MDM
restrictions. Mobile Device Manager Plus allows you to control only the
apps on BYO-devices by containerizing them, leaving personal data untouched!
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