On 7/20/2014 6:02 AM, Jim Parker wrote:
> Dima,
>"_atom_site_label" came from the old post I found on this list at the
> link provided (and repeated here)...
Ah. My problem is going the other way: labeling atoms in a way PDB
likes. Yours is finding out what CIF parsing module actually extract
Dima,
"_atom_site_label" came from the old post I found on this list at the
link provided (and repeated here).
http://sourceforge.net/p/openbabel/mailman/openbabel-devel/thread/caokanmena-r1f+n_ggvn00lj_cegtvydmxzcxaado1d+spg...@mail.gmail.com/
but it is not clear to me how I access this data, o
On 7/17/2014 4:54 PM, Stefano Forli wrote:
> Jim,
> I don't know which language you are using, but in Python I do it by iterating
> the atoms in
> a given residue, then using them as argument for the GetAtomID() method of
> the residue.
Not sure what OP means by _atom_site_label, but _atom_site.
Jim,
I don't know which language you are using, but in Python I do it by iterating
the atoms in
a given residue, then using them as argument for the GetAtomID() method of the
residue.
=
import pybel
ob = pybel.ob
import sys
mol = pybel.readfile('mol2', sys.argv[1]).next()
obmol
