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chemical-structure-similarity

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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 Oct 25, 2024
  • Python

FanwangM / procrustes

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This package supports general, orthogonal, rotation, permutation, projection, and symmetric Procrustes problems, including both the normal one-sided approach and (for orthogonal and permutation Procrustes) two-sided approaches, where both the rows and columns are transformed.

quadratic-assignment-problem 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 Oct 17, 2024
  • Python

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