this is for holding javascript data
David Koes edited subsection_Shape_Indexing_and_Similarity__.tex
over 8 years ago
Commit id: 4bdd58c7799f6fde15c2d8cad13d77ebeefc55cf
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where a larger score indicates a greater degree of similarity.
We consider both similarities with a single query ligand and similarities with shape constraints. The similarity of a shape, $A$, with the minimum, $MIN$, and maximum, $MAX$, shape constraints is computed by averaging their shape Tanimotos:
$$\delta(A,MIN,MAX) = \frac{\delta(A,MIN) + \delta(A,MAX)}{2} = \frac{1}{2}\left(\frac{A \cap MIN}{A \cup MIN} + \frac{A \cap MAX}{A \cup MAX }\right)$$
The average ranges from zero to one, where the maximum value is only achieved when all three shapes are identical.