MLEEstimator

class cinnabar.estimators.MLEEstimator(source: str = 'MLE')

Maximum-likelihood estimator (MLE) for absolute free energies.

Uses the MLE solver from cinnabar.stats to compute the most probable set of absolute free energies consistent with the relative measurements stored in the map.

Parameters:

source (str, default “MLE”) – Label attached to the returned measurements and used as the storage key on the FEMap. Defaults to MLE.

Notes

• Requires the computational sub-graph to be weakly connected.

• Cannot handle multiple edges between the same pair of nodes; combine replicates into a single estimate before calling this estimator.

Attributes

source