Implementing k-d trees based method about diverseselector HOT 5 CLOSED

Actually, this last reference isn't that interesting perhaps. The kd-tree is used to evaluate diversity (obviously works) but Monte Carlo selection is used to select the diverse subset. That's not dissimilar to using a genetic algorithm or something else.....I think @alnaba1 's algorithm is perhaps less optimal, but it's deterministic and should be faster.....

from diverseselector.

Here is an example of selecting furthest points using KDtre section 4.5
neighbor.pdf

Hope this helps!

from diverseselector.

https://docs.scipy.org/doc/scipy/reference/generated/scipy.spatial.KDTree.html

But I think this wraps C++ code so it is hard to modify.

from diverseselector.

Did we look at this one: J. Chem. Inf. Comput. Sci. 1999, 39, 1, 51–58

from diverseselector.

Did we look at this one: J. Chem. Inf. Comput. Sci. 1999, 39, 1, 51–58

Yes, we did. This is the paper we first started.

from diverseselector.