Index

A

adjust_eigenvector_signs() (in module hsr.pca_transform)

C

calculate_manhattan_distance() (in module hsr.similarity) calculate_similarity_from_distance() (in module hsr.similarity) compute_distance() (in module hsr.similarity) compute_distance_from_ndarray() (in module hsr.similarity) compute_distances() (in module hsr.fingerprint) compute_pca_using_covariance() (in module hsr.pca_transform)

compute_scaling_factor() (in module hsr.utils) compute_scaling_matrix() (in module hsr.utils) compute_similarity() (in module hsr.similarity) compute_similarity_from_ndarray() (in module hsr.similarity) compute_similarity_score() (in module hsr.similarity) compute_statistics() (in module hsr.fingerprint)

E

extract_formal_charge() (in module hsr.utils) extract_neutron_difference_from_common_isotope() (in module hsr.utils)

extract_proton_number() (in module hsr.utils) extract_relevant_subspace() (in module hsr.pca_transform)

F

formal_charge() (in module hsr.utils)

G

generate_fingerprint_from_data() (in module hsr.fingerprint) generate_fingerprint_from_molecule() (in module hsr.fingerprint)

generate_fingerprint_from_transformed_data() (in module hsr.fingerprint) generate_reference_points() (in module hsr.fingerprint)

H

hsr module hsr.fingerprint module hsr.pca_transform module

hsr.pre_processing module hsr.similarity module hsr.utils module

L

load_molecules_from_sdf() (in module hsr.pre_processing)

M

module hsr hsr.fingerprint hsr.pca_transform hsr.pre_processing hsr.similarity hsr.utils

molecule_to_ndarray() (in module hsr.pre_processing)

N

neutron_difference() (in module hsr.utils)

P

proton_number() (in module hsr.utils)

R

read_mol_from_file() (in module hsr.pre_processing)