Markus,
On Thu, Aug 21, 2008 at 3:48 PM, markus <[email protected]> wrote:
> O.K,
> Conformer IDs and Indices are not the same, that's what I got wrong.
> Just to get certain on a detail:
> Calling GetConformers() returns the List of Conformers in a defined order,
> doesn't it?
It's a tuple, not a list, but you have the idea.
> So I could repeatedly index by calling GetConformers()[X] to get the same
> Conformer (at Position Number X
> in the List) as an alternative to calling by previously assigned IDs.
Correct, but that would be very inefficient.
If you really want to loop over the conformers using an index, it's
better to do something like:
confTpl = mol.GetConformers()
for i in range(mol.GetNumConformers()):
conf = confTpl[i]
-greg
