Rxn-INSIGHT
Contents
rxn_insight
Rxn-INSIGHT
Index
Index
A
|
B
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C
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D
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E
|
F
|
G
|
I
|
M
|
N
|
P
|
R
|
S
|
T
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)