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Top 1 chemical-structure-similarity open source projects

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

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python 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

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