Class: RCDK::Util::XY

Inherits:
Object
  • Object
show all
Includes:
Org::Openscience::Cdk
Defined in:
lib/rcdk/util.rb

Overview

2-D coordinate generation.

Constant Summary collapse

@@sdg = 
Layout::StructureDiagramGenerator.new

Class Method Summary collapse

Class Method Details

.coordinate_molecule(molecule) ⇒ Object

Assigns 2-D coordinates to the indicated CDK molecule.



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# File 'lib/rcdk/util.rb', line 133

def self.coordinate_molecule(molecule)
  @@sdg.setMolecule(molecule)
  @@sdg.generateCoordinates
  @@sdg.getMolecule
end

.coordinate_molfile(molfile) ⇒ Object

Assigns 2-D coordinates to the indicated molfile string.



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# File 'lib/rcdk/util.rb', line 126

def self.coordinate_molfile(molfile)
  mol = coordinate_molecule(Lang.read_molfile(molfile))
  
  Lang.get_molfile(mol)
end