Hi John,

This code might be of some use to you.

https://github.com/asad/ShortestPathMoleculeFingerprinter/blob/master/src/fingerprints/PathFinder.java

-A

On 14 Dec 2012, at 09:32, John May wrote:

Heh, got there just before I tested that myself :-).

Incidentally Nina, there is another fingerprint issue you may be able to help with.

Do you know if there is a quick way to get equal length shortest paths? Using PathTools.getShortestPath Djikstra algorithm if there > 1 shortest paths the choice is based on storage order. One option would be to weight the Djikstra algorithm with some invariants but then we would need to make sure the invariants were truly different. I figure it could be done relatively quickly with a BFS but don't want to rewrite something if there is already a method to do so. There is something in JGraphT but it may be overkill to convert between domain models.

Thanks,
J

10 -> 4
CCCC or CCOC path used to encode fingerprint bits.


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