Module kabsch 

Kabsch algorithm for optimal rotation alignment and RMSD computation.

Provides a clean f64 public API for molecular alignment.

Structs

AlignmentResult

Result of a Kabsch alignment.

Functions

align_coordinates

Kabsch alignment: find optimal rotation mapping coords onto reference.

align_quaternion

Quaternion-based optimal rotation alignment (Coutsias et al. 2004).

compute_rmsd

Compute RMSD between two conformers after Kabsch alignment.