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
    • Database
      • Database.create_database_from_csv()
      • Database.create_database_from_df()
      • Database.get_class_distribution()
      • Database.get_name_distribution()
      • Database.save_to_csv()
      • Database.save_to_excel()
      • Database.save_to_parquet()
    • analyze_reactions()
    • calculate_class_distribution()
    • calculate_name_distribution()
  • rxn_insight.reaction module
    • Molecule
      • Molecule.get_functional_groups()
      • Molecule.get_rings()
      • Molecule.search_reactions()
      • Molecule.search_reactions_by_scaffold()
    • 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
    • get_morgan_fingerprint()
    • morgan_reaction_fingerprint()
  • 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