API Reference

C++ Bindings

• C++ Bindings

Python Modules

• Grouper.counting module
  • GraphBase
    • GraphBase.apply_enumeration_theorem()
    • GraphBase.filter_inventory()
    • GraphBase.generate_inventory()
    • GraphBase.generate_permutations()
    • GraphBase.get_cycle_index()
    • GraphBase.get_edges()
    • GraphBase.plot()
  • NodeColoredGraph
• Grouper.fragmentation module
  • MatchState
    • MatchState.all_group_indices
    • MatchState.all_group_names
    • MatchState.all_matched_atoms
    • MatchState.all_unmatched_atoms
    • MatchState.group_bonds
    • MatchState.isFullyFragmented()
    • MatchState.nodeDefs_indices
  • fragment()
• Grouper.io module
  • DelayImportError
  • import_()
• Grouper.utils module
  • convert_edges_to_nodetype()
  • convert_to_nx()
  • data_to_gg_edge()
  • nxGroupGraph
    • nxGroupGraph.add_edge()
    • nxGroupGraph.add_node()
    • nxGroupGraph.make_undirected()
    • nxGroupGraph.n_free_ports()
    • nxGroupGraph.to_PyG_Data()
  • parse_vcolg_line()

Subpackages

• Grouper.libraries package
  • Submodules
    • Grouper.libraries.Libraries module
      • BasisSet
      • GroupExtension
      • Joback
      • SaftGammaMie
      • Unifac
  • Module contents
• Grouper.visualization package
  • Submodules
    • Grouper.visualization.visualize_graph module
      • calculate_port_positions()
      • generate_svg()
      • generate_svg_for_node()
      • nx_visualize()
      • spring_layout()
      • visualize()
      • visualize_cytoscape()
    • Grouper.visualization.visualize_node module
      • visualize_group()
      • visualize_group_extension()
    • Grouper.visualization.visualize_space module
      • calculate_centrality()
      • calculate_diversity_index()
      • calculate_edge_density()
      • calculate_modularity()
      • calculate_network_properties()
      • calculate_substructure_frequencies()
      • chemical_space_network()
      • find_shortest_paths()
      • plot_feature_similarity()
      • visualize_chemical_space()
      • visualize_substructure_correlation()
  • Module contents