Hello,
I would like to read and modify the atom names from a .mol2 file.
I have been working through the tutorials and documentation for the API,
and
I can read in the file, and write a file, and I see that the names are
parsed correctly in the output file, so I'm confident that the OBMol object
has the information, but I'm confused as to where I can find it.
I assumed it would be in each OBAtom object, but the only string value is
.GetTtitle() and .SetTitle() but those are blank.
I've tried Google and searches on this mailing list.
There is an old post
http://sourceforge.net/p/openbabel/mailman/openbabel-devel/thread/caokanmena-r1f+n_ggvn00lj_cegtvydmxzcxaado1d+spg...@mail.gmail.com/
for .cif formats involving OBPairData, but there is no "_atom_site_label"
found for my molecule.
Just trying to find out where that information is stored.
Any help would be appreciated.
Cheers,
--Jim
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