Hi Ed, The org.openscience.cdk.graph.PathTools method 'getAllPaths' does this, using a simple depth-first approach.
gilleain On 6/15/11, Ed Barker <[email protected]> wrote: > I need to find all the paths between two atoms. I can't think of a way to do > this simply and wondering if anyone knows of a cdk class that may help. > > I tried finding the shortest path, then if is not the one I am looking for, > I deleted this path and look for the next shortest path. Unfortunately this > messes up the molecule so is not reliable. > > What I need is a list of all walks/paths between two atoms which I can then > sort into size order and then test to see which is the shortest one that > satisfies my criteria. I bet there's a cdk class that does this - just can't > seem to find one. > > > Any ideas? > > Ed Barker > ------------------------------------------------------------------------------ EditLive Enterprise is the world's most technically advanced content authoring tool. Experience the power of Track Changes, Inline Image Editing and ensure content is compliant with Accessibility Checking. http://p.sf.net/sfu/ephox-dev2dev _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
