graphdot.experimental.metric.m3 module

class graphdot.experimental.metric.m3.M3(use_charge=False, adjacency='default', q=0.01, element_delta=0.2, bond_eps=0.02, charge_eps=0.2)

Bases: object

The Marginalized MiniMax (M3) metric between molecules

__call__(atoms1, atoms2)

Call self as a function.