https://github.com/theochem/procrustes

Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

chemical-structure-similarity generalized-procrustes-analysis generalized-procrustes-problem gpa matrix-transformations molecular-alignment optimization optimization-algorithms orthogonal-procrustes-problem permutation-procrustes-problem procrustes procrustes-analysis quadratic-assignment-problem rotational-procrustes-problem softassign-method symmetric-procrustes-problem

Last synced: 07 Apr 2025