I have a set of 3-space coordinates for the atoms of a molecule (I could also transform them into spheres with radii corresponding to the atoms they represent). I would like to place this molecule into the tightest possible 3D rectangular bounding box and determine the coordinates for the box vertices. Is there a graphics processing routine in Mathematica that will do this automatically for me, or do I need to implement an algorithm from the literature?
To be more specific - I would like to obtain the minimum bounding box for my molecule allowing rotation etc. I was able to find a solution for the special case of the molecule I'm interested in using a sort of lame trick with a rotational symmetry. I'm asking this question because I'd like to have a general-case solution.
One way to proceed would be for me to perform a set of random rotations, calculate the volume of the bounding box Mathematica generates, and keep going until I obtain a sufficiently tight fit. Is there a way to get the coordinates for the Graphics3D bounding box vertices?