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 t
> 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(…..).
Hello,
I would like to add some comment strings to .pdb or .mol2 files that I
generated using the python openbabel module.
I can write the molecule easily enough with appropriately initialized
OBMol and OBConversion objects and the .WriteFile() method
But I would like to add comments, e.g. RE
