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add a version parameterized by a functor with a distance bound

Open UnixJunkie opened this issue 6 years ago • 1 comments

With the regulat functor: only exact distances are used. If the user knows a cheap to compute upper bound, we could exploit that one as often as possible.

Inspired by:

Swamidass, S. J., & Baldi, P. (2007). Bounds and algorithms for fast exact searches of chemical fingerprints in linear and sublinear time. Journal of chemical information and modeling, 47(2), 302-317.

UnixJunkie avatar Apr 19 '19 01:04 UnixJunkie

the upper bound for counted fingerprints is (they call the generalized Tanimoto "MinMax similarity" in their paper): t_upper_bound(A,B) = min(A,B) / max(A,B)

UnixJunkie avatar May 29 '19 04:05 UnixJunkie