Class CDK::InChIWriter
In: lib/cdk/lang.rb
Parent: Object

String-based InChI writer.

Methods

new   write  

Public Class methods

new()

[Source]

     # File lib/cdk/lang.rb, line 113
113:     def initialize
114:       @factory = InChIGeneratorFactory.new
115:       @hydrogen_adder = HydrogenAdder.new
116:     end

Public Instance methods

InChIWriter.write(mol) => string

Returns the InChI representation of the given molecule.

[Source]

     # File lib/cdk/lang.rb, line 123
123:     def write mol
124:       @hydrogen_adder.add_implicit_hydrogens_to_satisfy_valency mol
125:       @factory.getInChIGenerator(mol).inchi
126:     end

[Validate]