msmbuilder.tpt.hub_scores¶
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msmbuilder.tpt.
hub_scores
(msm, waypoints=None)¶ Calculate the hub score for one or more waypoints
The “hub score” is a measure of how well traveled a certain state or set of states is in a network. Specifically, it is the fraction of times that a walker visits a state en route from some state A to another state B, averaged over all combinations of A and B.
Parameters: - msm : msmbuilder.MarkovStateModel
MSM to analyze
- waypoints : array_like, int, optional
The index of the intermediate state (or more than one). If None, then all waypoints will be used
Returns: - hub_score : float
The hub score for the waypoint
References
[1] Dickson & Brooks (2012), J. Chem. Theory Comput., 8, 3044-3052.