Re: [Open Babel] Is there a way to get the physical length of a molecule

On Dec 3, 2010, at 6:13 PM, Noel O'Boyle wrote: > 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) Sure can: print max(my_dist(atom_a.coords, atom_b.coords) for atom_a in mol for atom_b in mol)

Re: [Open Babel] Is there a way to get the physical length of a molecule

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 wrote: > Friday evening query: Using pybel/Openbabel: is there a way to get the

[Open Babel] Is there a way to get the physical length of a molecule

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 -- Increas