On 29/06/2021 12:26, Greg Landrum wrote:
Hi Leon,
You can convert the tanimoto distance to similarity, but the formula
is:
Similarity = 1 - Distance
In other words:
Tanimoto_distance = 1.0 - Tanimoto_score
Worth noting: the Tanimoto distance is a metric; hence it is pretty
useful in computational geometry data structures to prune the search
space.
Best,
-greg
On Tue, Jun 29, 2021 at 3:21 AM topgunhaides <sunzhi....@gmail.com>
wrote:
Hi guys,
A quick question:
RDKit computes the "Shape Tanimoto distance" by calling the
"ShapeTanimotoDist".
I assume that similarities and distances can be interconverted using
the following equation?
Shape Tanimoto similarity = 1 / (1 + Shape Tanimoto distance)
Correct? Thank you!
Best,
Leon _______________________________________________
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