autofragment.algorithms.clustering

Clustering algorithms for molecular partitioning.

This module provides a unified interface to various clustering algorithms from scikit-learn and k-means-constrained.

Supported methods: - kmeans: Standard k-means clustering - kmeans_constrained: K-means with balanced cluster sizes - agglomerative: Agglomerative clustering - spectral: Spectral clustering - gmm: Gaussian Mixture Model - birch: BIRCH clustering

Functions

partition_labels(centroids, n_groups[, ...])

Partition centroids into groups using the specified clustering method.