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]
To:
rdkit-discuss@lists.sourceforge.netmailto:rdkit-discuss@lists.sourceforge.net
Subject: [Rdkit-discuss] Python GetShortestPath()?
Dear All,
I might be having a 'moment' here, but for the life of me I can't seem to find
the equivalent of RDKit::MolOps::getShortestPath exposed in python(?).
I want
Dear All,
I might be having a 'moment' here, but for the life of me I can't seem to find
the equivalent of RDKit::MolOps::getShortestPath exposed in python(?).
I want to pass in two atom ids, and get back a list of atom ids in the shortest
path. I could possibly try to roll my own by using
On Tue, Apr 21, 2015 at 6:06 PM, James Davidson j.david...@vernalis.com
wrote:
I might be having a ‘moment’ here, but for the life of me I can’t seem to
find the equivalent of RDKit::MolOps::getShortestPath exposed in python(?).
I read this email and thought of course it's there. But, after
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From: James Davidson [j.david...@vernalis.com]
Sent: 21 April 2015 17:06
To: rdkit-discuss@lists.sourceforge.net
Subject: [Rdkit-discuss] Python
From: James Davidson [j.david...@vernalis.com]
Sent: 21 April 2015 17:06
To: rdkit-discuss@lists.sourceforge.net
Subject: [Rdkit-discuss] Python GetShortestPath()?
Dear All,
I might be having a 'moment' here, but for the life of me I can't seem to find
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