Geoff,
That works! Thanks.
Cheers,
--Jim
On Sun, Jul 20, 2014 at 11:04 PM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> > But I would like to add comments, e.g. REMARK lines in the .pdb file
>
> These are set using OBPairData, so you'd want to add "REMARK" as the key
> and then the comments. For example with Pybel:
>
>
> http://openbabel.org/docs/dev/UseTheLibrary/Python_PybelAPI.html#pybel.MoleculeData
>
> mol = readfile(…..).next()
> data = mol.data
> data['REMARK'] = 'This is a remark'
>
> > Searching for "write comments" on this archive didn't find any hits...
>
> Well, comments aren't necessarily the REMARK field in the PDB file.
>
> Hope that helps,
> -Geoff
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