#599 ShortestPaths and AllShortestPaths

[John May]

A new utility for determining the shortest path between a start and end atom. It will also tell you how many paths there are, the minimum distance between them and provide (on request) a list of all possible paths.

I've done some fairly rigorous testing but if there are any challenging examples it would be good to include tests for those also. I did have a test of C60 fullerene but turns out that was quite an easy case. Possibly if someone has a C540 fullerene - this would be fun to try. Also it should be 100% null safe - which is always good :-)

[master+]/[c84d22b]

Notes

• I'm sure there is more then few typos in the JavaDoc but also let me know if something isn't explained cleary.
• I used an adjacency list for speed but as I may add a more general implementation it is not exposed it in the public API
• The code could easily be modified to stop searching pass a certain depth which could also be of use in other Fingerprinters.

[John May]

could also be of use in other Fingerprinters

well actually I guess they keep searching for paths... still this is a lot quicker :-).

[Egon Willighagen]

Comments in the commit page on GitHub.

[John May]

Okay, I have added another commit with the changes.

[John May]

Fixed another issue where I changed the visibility.

master+
-da07a46
-fe22784

[John May]

I have renamed the AllShortestPaths to AllPairsShortestPaths as this is the correct name for the problem and avoids confusion.

master+ : ccbbe48

[John May]

applied and pushed by Egon