Hi,
I'm a newbie, and I'd like to use Chimera to recognize
functional groups on a structure or a ligand, and I need it to write a
file with the atoms involved. Now, if I do
Select>Chemistry>functional group , search for one, and export
the results through "write list", it exports a raw list of atoms
without any specification of which atom is involved in which f.g..
It could be useful to add some sort of identifier, like:
FG1:
atom
atom
atom
FG2:
atom
atom
atom
How
can I do that? Already tried to modify __init__.py in ChemGroups, but
all I obtain is a list of physical addresses of atoms, e.g.:
Group number 1 :
[<_chimera.Atom object at 0xa455db8>,
<_chimera.Atom object at 0xa455dd0>, <_chimera.Atom object at
0xa455de8>, <_chimera.Atom object at 0xa455e00>,
<_chimera.Atom object at 0xa455e18>]
Group number 2 :
[<_chimera.Atom object at 0xa455e30>,
<_chimera.Atom object at 0xa455e48>, <_chimera.Atom object at
0xa455e60>, <_chimera.Atom object at 0xa455e78>,
<_chimera.Atom object at 0xa455e90>]
Thank you
Mauro Truglio (Bioinformatics Lab - University of Rome Tor Vergata)