fast_forward

• fast_forward package
  • Submodules
    • fast_forward.bonded_functions module
    • fast_forward.cgsmiles module
      • cgsmiles_to_mapping()
      • find_one_graph_match()
      • get_mappings()
      • load_cgsmiles_library()
      • remove_explicit_hydrogens()
    • fast_forward.constraint_coupling module
      • compute_coupling()
      • report_constraint_coupling()
    • fast_forward.hydrogen module
      • find_any_bonded_neighbor()
      • find_helper_atoms()
      • get_CH()
      • get_CH2()
      • get_CH3()
      • get_CH_double_bond()
      • match_attributes()
    • fast_forward.interaction_distribution module
      • interaction_distribution()
    • fast_forward.interaction_finalising module
      • finalise_interaction_types()
      • interaction_finalising()
    • fast_forward.interaction_fit module
      • InteractionFitter
    • fast_forward.interaction_plots module
      • make_distances_distribution_plot()
      • make_distribution_plot()
      • make_matrix_plot()
    • fast_forward.interactions_to_itp module
      • itp_writer()
    • fast_forward.itp_parser_sub module
      • FastForwardITPParser
      • guess_interactions()
      • read_itp()
    • fast_forward.itp_to_ag module
      • ITPInteractionMapper
      • find_mol_indices()
    • fast_forward.linalg_functions module
      • apply_rotation()
      • calc_rotation_matrix()
      • cross_product()
      • dihedral_angle()
      • u_vect()
      • vec2quaternion()
      • vector_angle()
      • vector_angle_degrees()
    • fast_forward.map_file_parers module
      • MapDirector
      • Mapping
      • read_mapping()
    • fast_forward.mapping module
      • create_new_universe()
      • forward_map_indices()
      • forward_map_positions()
    • fast_forward.ndx_parser module
      • ndx_to_ag()
    • fast_forward.score module
      • calc_score()
      • hellinger()
      • score_matrix()
      • std_dev_hist()
    • fast_forward.universe_handler module
      • Residue
      • ResidueIter
      • UniverseHandler
      • res_as_mol()
    • fast_forward.virtual_site_mass module
      • mass_redistribution()
  • Module contents