Class: CDK::InChIWriter

Inherits:

Object

• Object
• CDK::InChIWriter

Defined in:

lib/cdk/lang.rb

Overview

String-based InChI writer.

Instance Method Summary

• #initialize ⇒ InChIWriter constructor

  A new instance of InChIWriter.

• #write(mol) ⇒ Object

  Returns the InChI representation of the given molecule.

Constructor Details

#initialize ⇒ InChIWriter

Returns a new instance of InChIWriter.

# File 'lib/cdk/lang.rb', line 111

def initialize
  @factory = InChIGeneratorFactory.new
  @hydrogen_adder = HydrogenAdder.new
end

Instance Method Details

#write(mol) ⇒ Object

Returns the InChI representation of the given molecule.

call-seq:

InChIWriter.write(mol) => string

# File 'lib/cdk/lang.rb', line 121

def write mol
  @hydrogen_adder.add_implicit_hydrogens_to_satisfy_valency mol
  @factory.getInChIGenerator(mol).inchi
end