Just for information, if you want the full matrix of shortest path
distances for a molecule, try the Floyd-Warshall algorithm:
http://en.wikipedia.org/wiki/Floyd%E2%80%93Warshall_algorithm. It's
O(n^3), and about 10 lines of code. For molecules, you initialise the
input matrix so that dist[i][j] = 1 if i and j are bonded, something large
(> natoms will do) if they're not. The Wikipedia page also gives an
efficient algorithm for creating the shortest paths between arbitrary atoms
based on the output distance matrix.
Dave
On Wed, Apr 22, 2015 at 7:23 AM, James Davidson <j.david...@vernalis.com>
wrote:
> Hi Greg,
>
> I just built the latest revision - and the functionality is exposed -
> thanks (and, of course, thanks Paolo!).
>
> Kind regards
>
> James
>
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