Hyper Shape Recognition (HSR)

• hsr package
  • Submodules
  • hsr.fingerprint module
    • compute_distances()
    • compute_statistics()
    • generate_fingerprint_from_data()
    • generate_fingerprint_from_molecule()
    • generate_fingerprint_from_transformed_data()
    • generate_reference_points()
  • hsr.pca_transform module
    • adjust_eigenvector_signs()
    • compute_pca_using_covariance()
    • extract_relevant_subspace()
  • hsr.pre_processing module
    • load_molecules_from_sdf()
    • molecule_to_ndarray()
    • read_mol_from_file()
  • hsr.similarity module
    • calculate_manhattan_distance()
    • calculate_similarity_from_distance()
    • compute_distance()
    • compute_distance_from_ndarray()
    • compute_similarity()
    • compute_similarity_from_ndarray()
    • compute_similarity_score()
  • hsr.utils module
    • compute_scaling_factor()
    • compute_scaling_matrix()
    • extract_formal_charge()
    • extract_neutron_difference_from_common_isotope()
    • extract_proton_number()
    • formal_charge()
    • neutron_difference()
    • proton_number()
  • Module contents