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theochem / procrustes

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

optimization gpa procrustes optimization-algorithms quadratic-assignment-problem matrix-transformations generalized-procrustes-analysis procrustes-analysis orthogonal-procrustes-problem symmetric-procrustes-problem rotational-procrustes-problem generalized-procrustes-problem permutation-procrustes-problem softassign-method molecular-alignment chemical-structure-similarity
  • Updated Jan 3, 2023
  • Python

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