Thank you very much!
On Wed, Apr 22, 2015 at 5:41 AM, Greg Landrum greg.land...@gmail.com wrote:
Got it. The problem is now fixed.
Thanks for reporting it!
-greg
On Tue, Apr 21, 2015 at 5:33 PM, Michał Nowotka mmm...@gmail.com wrote:
Hi Greg,
I would expect to have:
SMILES Name
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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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]
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