Class: Chem::GSpanMolecule

Inherits:

Object

• Object
• Chem::GSpanMolecule

Includes:

Molecule, Enumerable

Defined in:

lib/chem/db/gspan.rb

Overview

Concrete class of gSpan molecule

Constant Summary

Constants included from Molecule

Molecule::EpsHeader, Molecule::MDLCountLineFormat

Instance Attribute Summary

Attributes included from Molecule

#name, #source

Attributes included from Graph

#adjacencies, #edges, #nodes

Instance Method Summary

• #initialize ⇒ GSpanMolecule constructor

  A new instance of GSpanMolecule.

Methods included from Molecule

#-, #assign_2d_geometry, #breadth_first_search, #canonical_ring, #composition, #connected?, #deep_dup, #delete, #delete_bond, #depth_first_search, #divide, #find_smallest_ring, #find_sssr, #induced_sub, #molecular_weight, #n_hydrogen, #oxidation_number, #save, #save_as_mdl, #save_as_pdf, #search_pubchem, #subset_in_composition?, #to_cansmi, #to_eps, #to_sybyl, #trim

Methods included from Graph

#adj_matrix, #adjacency_list, #adjacent_to, #clustering_coefficient, #connection, #each, #match_by_adj_mat, #match_by_ullmann, #match_exhaustively, #matchable, #matchable_old, #morgan

Constructor Details

#initialize ⇒ GSpanMolecule

Returns a new instance of GSpanMolecule.

# File 'lib/chem/db/gspan.rb', line 72

def initialize
  @nodes = []
  @edges = []
end