Interactive Data Mining for Molecular Graphs

Table 1

Complexity of each step in the proposed approach (𝑛 = number of molecules, and 𝑚 = maximum number of atoms in a molecule).

Activity map creation	𝑂(𝑛×𝑚^2)
Filtering	𝑂(𝑛×𝑚^2)
Clustering	𝑂(𝑛^3×𝑚^6)
Fragment extraction	𝑂(𝑛×𝑚^4)
Overall	𝑂(𝑛^3×𝑚^6)