[Chimera-users] Chemical groups

Mauro Truglio mauro.truglio at gmail.com
Tue Feb 23 04:33:39 PST 2010

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:



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)
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