rxn_insight
- rxn_insight package
- Submodules
- rxn_insight.classification module
ReactionClassifier
ReactionClassifier.balance_reaction()
ReactionClassifier.check_nos()
ReactionClassifier.classify_reaction()
ReactionClassifier.get_atom_mapping_indices()
ReactionClassifier.get_be_matrix()
ReactionClassifier.get_functional_group_smarts()
ReactionClassifier.get_functional_groups()
ReactionClassifier.get_reaction_center_info()
ReactionClassifier.get_ring_type()
ReactionClassifier.get_template_smiles()
ReactionClassifier.is_acylation()
ReactionClassifier.is_aromatic_heterocycle()
ReactionClassifier.is_cc_coupling()
ReactionClassifier.is_deprotection()
ReactionClassifier.is_fga()
ReactionClassifier.is_fgi()
ReactionClassifier.is_heteroatom_alkylation()
ReactionClassifier.is_oxidation()
ReactionClassifier.is_protection()
ReactionClassifier.is_reduction()
ReactionClassifier.name_reaction()
ReactionClassifier.remove_metals_and_halogens()
ReactionClassifier.ring_changing()
ReactionClassifier.sanitize_r_matrix()
- rxn_insight.database module
- rxn_insight.reaction module
Molecule
Reaction
Reaction.reaction
Reaction.solvent
Reaction.reagent
Reaction.catalyst
Reaction.reference
Reaction.smirks_db
Reaction.fg_db
Reaction.classifier
Reaction.reactants
Reaction.products
Reaction.mapped_reaction
Reaction.reaction_class
Reaction.template
Reaction.reaction_info
Reaction.tag
Reaction.name
Reaction.byproducts
Reaction.scaffold
Reaction.neighbors
Reaction.suggested_solvent
Reaction.suggested_catalyst
Reaction.suggested_reagent
Reaction.add_agents()
Reaction.find_neighbors()
Reaction.get_byproducts()
Reaction.get_class()
Reaction.get_functional_groups()
Reaction.get_name()
Reaction.get_reaction_center()
Reaction.get_reaction_info()
Reaction.get_rings_in_products()
Reaction.get_rings_in_reactants()
Reaction.get_rings_in_reaction_center()
Reaction.get_scaffold()
Reaction.give_broad_tag()
Reaction.read_reaction()
Reaction.suggest_conditions()
- rxn_insight.representation module
- rxn_insight.utils module
atom_remover()
calculate_braycurtis_similarity()
calculate_canberra_similarity()
calculate_chebyshev_similarity()
calculate_correlation_similarity()
calculate_cosine_similarity()
calculate_dice_similarity()
calculate_euclidean_similarity()
calculate_jaccard_similarity()
calculate_kulczynksi1_similarity()
calculate_manhattan_similarity()
calculate_minkowski_similarity()
calculate_rogerstanimoto_similarity()
calculate_russellrao_similarity()
calculate_sokalmichener_similarity()
calculate_sokalsneath_similarity()
calculate_yule_similarity()
check_rings()
curate_smirks()
draw_chemical_reaction()
extract_from_reaction()
get_atom_mapping()
get_catalyst_ranking()
get_fp()
get_map_index()
get_reaction_template()
get_reagent_ranking()
get_ring_systems()
get_scaffold()
get_similarity()
get_solvent_ranking()
maccs_fp()
make_rdkit_fp()
morgan_fp()
moveAtomMapsToNotes()
remove_atom_mapping()
remove_molecule_mapping()
sanitize_mapped_reaction()
sanitize_ring()
tag_reaction()
- Module contents