Could it be easier?
dist = []
for atom in mol:
for atom_b in mol:
dist.append(my_dist(atom.coords, atom_b.coords))
print max(dist)
You'll have to write my_dist yourself...
- Noel
On 3 December 2010 16:59, JP <[email protected]> wrote:
> Friday evening query: Using pybel/Openbabel: is there a way to get the
> largest physical length of a whole molecule? (basically the largest
> pairwise distance between the atoms in the molecules)...
> Many Thanks
> JP
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