this is for holding javascript data
David Koes edited subsection_Shape_Indexing_and_Similarity__.tex
over 8 years ago
Commit id: e2e2a1de97aa893a8764921aebdb147835f52929
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diff --git a/subsection_Shape_Indexing_and_Similarity__.tex b/subsection_Shape_Indexing_and_Similarity__.tex
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--- a/subsection_Shape_Indexing_and_Similarity__.tex
+++ b/subsection_Shape_Indexing_and_Similarity__.tex
...
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:
\begin{equation*}
\begin{aligned}
\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)
\end{aligned}
\end{equation*}
The average ranges from zero to one, where a value of one is only achieved when all three shapes are identical.