Class: CDK::InChIReader

Inherits:

Object

• Object
• CDK::InChIReader

Defined in:

lib/cdk/lang.rb

Overview

String-based InChI reader.

Instance Method Summary

• #initialize ⇒ InChIReader constructor

  A new instance of InChIReader.

• #read(inchi) ⇒ Object

  Returns the molecule encoded by the given InChI string.

Constructor Details

#initialize ⇒ InChIReader

Returns a new instance of InChIReader.

# File 'lib/cdk/lang.rb', line 47

def initialize
  @factory = InChIGeneratorFactory.new
end

Instance Method Details

#read(inchi) ⇒ Object

Returns the molecule encoded by the given InChI string.

call-seq:

InChIReader.read(inchi) => org.openscience.cdk.Molecule

# File 'lib/cdk/lang.rb', line 57

def read inchi
  Molecule.new @factory.getInChIToStructure(inchi).atom_container
end