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.