Re: [Rdkit-discuss] SmilesWriter doesn't always produce id

2015-04-22 Thread Michał Nowotka
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

Re: [Rdkit-discuss] Python GetShortestPath()?

2015-04-22 Thread James Davidson
Hi Greg, I just built the latest revision - and the functionality is exposed - thanks (and, of course, thanks Paolo!). Kind regards James __ PLEASE READ: This email is confidential and may be privileged. It is intended for

Re: [Rdkit-discuss] Python GetShortestPath()?

2015-04-22 Thread David Cosgrove
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]