Module clustering 

Butina (Taylor-Butina) clustering for conformer ensembles.

Groups conformers by RMSD similarity using greedy distance-based clustering.

Structs

ClusterResult

Result of Butina clustering on a conformer ensemble.

Functions

butina_cluster

Perform Butina (Taylor-Butina) clustering on a set of conformers.

compute_rmsd_matrix

Compute the all-pairs RMSD matrix for a set of conformers.

compute_rmsd_matrix_parallel

Parallel all-pairs RMSD matrix using rayon.

filter_diverse_conformers

Filter a conformer ensemble to keep only cluster centroids.