API

Tools: tl

Molecular alignment

tl.molecule_alignment(X_A, X_B, T_A, T_B[, ...])	Compute alignment between two molecules or (molecular complexes) with optimal transport.
tl.cluster_alignment(X_A, X_B[, T_A, T_B, ...])	Compute alignment between two clusters with optimal transport.
tl.kabsch(X1, X2, P[, reflection])	Kabsch algorithm.
tl.perturbation_before_gw(X_A, X_B[, ...])	Find various suboptimal transport plans between clusters of atoms.