Index

A

add_agents() (rxn_insight.reaction.Reaction method)

analyze_reactions() (in module rxn_insight.database) atom_remover() (in module rxn_insight.utils)

B

balance_reaction() (rxn_insight.classification.ReactionClassifier method)

byproducts (rxn_insight.reaction.Reaction attribute)

C

calculate_braycurtis_similarity() (in module rxn_insight.utils) calculate_canberra_similarity() (in module rxn_insight.utils) calculate_chebyshev_similarity() (in module rxn_insight.utils) calculate_class_distribution() (in module rxn_insight.database) calculate_correlation_similarity() (in module rxn_insight.utils) calculate_cosine_similarity() (in module rxn_insight.utils) calculate_dice_similarity() (in module rxn_insight.utils) calculate_euclidean_similarity() (in module rxn_insight.utils) calculate_jaccard_similarity() (in module rxn_insight.utils) calculate_kulczynksi1_similarity() (in module rxn_insight.utils) calculate_manhattan_similarity() (in module rxn_insight.utils) calculate_minkowski_similarity() (in module rxn_insight.utils) calculate_name_distribution() (in module rxn_insight.database)

calculate_rogerstanimoto_similarity() (in module rxn_insight.utils) calculate_russellrao_similarity() (in module rxn_insight.utils) calculate_sokalmichener_similarity() (in module rxn_insight.utils) calculate_sokalsneath_similarity() (in module rxn_insight.utils) calculate_yule_similarity() (in module rxn_insight.utils) catalyst (rxn_insight.reaction.Reaction attribute) check_nos() (rxn_insight.classification.ReactionClassifier method) check_rings() (in module rxn_insight.utils) classifier (rxn_insight.reaction.Reaction attribute) classify_reaction() (rxn_insight.classification.ReactionClassifier method) create_database_from_csv() (rxn_insight.database.Database method) create_database_from_df() (rxn_insight.database.Database method) curate_smirks() (in module rxn_insight.utils)

D

Database (class in rxn_insight.database)

draw_chemical_reaction() (in module rxn_insight.utils)

E

extract_from_reaction() (in module rxn_insight.utils)

F

fg_db (rxn_insight.reaction.Reaction attribute)

find_neighbors() (rxn_insight.reaction.Reaction method)

G

get_atom_mapping() (in module rxn_insight.utils) get_atom_mapping_indices() (rxn_insight.classification.ReactionClassifier method) get_be_matrix() (rxn_insight.classification.ReactionClassifier method) get_byproducts() (rxn_insight.reaction.Reaction method) get_catalyst_ranking() (in module rxn_insight.utils) get_class() (rxn_insight.reaction.Reaction method) get_class_distribution() (rxn_insight.database.Database method) get_fp() (in module rxn_insight.utils) get_functional_group_smarts() (rxn_insight.classification.ReactionClassifier method) get_functional_groups() (rxn_insight.classification.ReactionClassifier method) (rxn_insight.reaction.Molecule method) (rxn_insight.reaction.Reaction method) get_map_index() (in module rxn_insight.utils) get_morgan_fingerprint() (in module rxn_insight.representation) get_name() (rxn_insight.reaction.Reaction method) get_name_distribution() (rxn_insight.database.Database method)

get_reaction_center() (rxn_insight.reaction.Reaction method) get_reaction_center_info() (rxn_insight.classification.ReactionClassifier method) get_reaction_info() (rxn_insight.reaction.Reaction method) get_reaction_template() (in module rxn_insight.utils) get_reagent_ranking() (in module rxn_insight.utils) get_ring_systems() (in module rxn_insight.utils) get_ring_type() (rxn_insight.classification.ReactionClassifier method) get_rings() (rxn_insight.reaction.Molecule method) get_rings_in_products() (rxn_insight.reaction.Reaction method) get_rings_in_reactants() (rxn_insight.reaction.Reaction method) get_rings_in_reaction_center() (rxn_insight.reaction.Reaction method) get_scaffold() (in module rxn_insight.utils) (rxn_insight.reaction.Reaction method) get_similarity() (in module rxn_insight.utils) get_solvent_ranking() (in module rxn_insight.utils) get_template_smiles() (rxn_insight.classification.ReactionClassifier method) give_broad_tag() (rxn_insight.reaction.Reaction method)

I

is_acylation() (rxn_insight.classification.ReactionClassifier method) is_aromatic_heterocycle() (rxn_insight.classification.ReactionClassifier method) is_cc_coupling() (rxn_insight.classification.ReactionClassifier method) is_deprotection() (rxn_insight.classification.ReactionClassifier method) is_fga() (rxn_insight.classification.ReactionClassifier method)

is_fgi() (rxn_insight.classification.ReactionClassifier method) is_heteroatom_alkylation() (rxn_insight.classification.ReactionClassifier method) is_oxidation() (rxn_insight.classification.ReactionClassifier method) is_protection() (rxn_insight.classification.ReactionClassifier method) is_reduction() (rxn_insight.classification.ReactionClassifier method)

M

maccs_fp() (in module rxn_insight.utils) make_rdkit_fp() (in module rxn_insight.utils) mapped_reaction (rxn_insight.reaction.Reaction attribute) module rxn_insight rxn_insight.classification rxn_insight.database rxn_insight.reaction rxn_insight.representation rxn_insight.utils

Molecule (class in rxn_insight.reaction) morgan_fp() (in module rxn_insight.utils) morgan_reaction_fingerprint() (in module rxn_insight.representation) moveAtomMapsToNotes() (in module rxn_insight.utils)

N

name (rxn_insight.reaction.Reaction attribute)

name_reaction() (rxn_insight.classification.ReactionClassifier method) neighbors (rxn_insight.reaction.Reaction attribute)

P

products (rxn_insight.reaction.Reaction attribute)

R

reactants (rxn_insight.reaction.Reaction attribute) Reaction (class in rxn_insight.reaction) reaction (rxn_insight.reaction.Reaction attribute) reaction_class (rxn_insight.reaction.Reaction attribute) reaction_info (rxn_insight.reaction.Reaction attribute) ReactionClassifier (class in rxn_insight.classification) read_reaction() (rxn_insight.reaction.Reaction method) reagent (rxn_insight.reaction.Reaction attribute) reference (rxn_insight.reaction.Reaction attribute) remove_atom_mapping() (in module rxn_insight.utils) remove_metals_and_halogens() (rxn_insight.classification.ReactionClassifier method) remove_molecule_mapping() (in module rxn_insight.utils)

ring_changing() (rxn_insight.classification.ReactionClassifier method) rxn_insight module rxn_insight.classification module rxn_insight.database module rxn_insight.reaction module rxn_insight.representation module rxn_insight.utils module

S

sanitize_mapped_reaction() (in module rxn_insight.utils) sanitize_r_matrix() (rxn_insight.classification.ReactionClassifier method) sanitize_ring() (in module rxn_insight.utils) save_to_csv() (rxn_insight.database.Database method) save_to_excel() (rxn_insight.database.Database method) save_to_parquet() (rxn_insight.database.Database method) scaffold (rxn_insight.reaction.Reaction attribute)

search_reactions() (rxn_insight.reaction.Molecule method) search_reactions_by_scaffold() (rxn_insight.reaction.Molecule method) smirks_db (rxn_insight.reaction.Reaction attribute) solvent (rxn_insight.reaction.Reaction attribute) suggest_conditions() (rxn_insight.reaction.Reaction method) suggested_catalyst (rxn_insight.reaction.Reaction attribute) suggested_reagent (rxn_insight.reaction.Reaction attribute) suggested_solvent (rxn_insight.reaction.Reaction attribute)

T

tag (rxn_insight.reaction.Reaction attribute)

tag_reaction() (in module rxn_insight.utils) template (rxn_insight.reaction.Reaction attribute)