chemical-structure-similarity

There are 2 repositories 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.

    Language:Python117114423

  • 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.

    Language:Python4100