chemical-structure-similarity

There are 1 repository under chemical-structure-similarity topic.

theochem / procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
procrustes matrix-transformations optimization optimization-algorithms softassign-method quadratic-assignment-problem generalized-procrustes-analysis gpa procrustes-analysis orthogonal-procrustes-problem symmetric-procrustes-problem rotational-procrustes-problem generalized-procrustes-problem permutation-procrustes-problem molecular-alignment chemical-structure-similarity
Language:Python 105
FanwangM / procrustes
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.
procrustes-analysis quadratic-assignment-problem orthogonal-procrustes-problem symmetric-procrustes-problem rotational-procrustes-problem generalized-procrustes-problem permutation-procrustes-problem softassign-method molecular-alignment chemical-structure-similarity
Language:Python 4