dislib.cluster.Daura¶
- class dislib.cluster.daura.base.Daura(cutoff)[source]¶
Bases:
BaseEstimator
Daura clustering.
Distributed implementation of the distances-based Daura clustering, introduced on Daura et al. 1. A description of the algorithm can be found on:- Parameters
cutoff (float) – Distance to determine the neighbors of a sample.
References
- 1
Daura, X., Gademann, K., Jaun, B., Seebach, D., van Gunsteren, W.F. and Mark, A.E. (1999). Peptide Folding: When Simulation Meets Experiment. In Angewandte Chemie International Edition, 38 (pp. 236-240).
- fit_predict(distances)[source]¶
Compute Daura clustering.
- Parameters
distances (ds-array (n_samples, n_samples)) – Pairwise distances between the samples.
- Returns
clusters – A list of clusters. Each cluster is a list of sample indices, starting with the cluster center.
- Return type
List[ List[ int ] ]