Class RCDK::Util::XY
In: lib/rcdk/util.rb
Parent: Object

2-D coordinate generation.

Methods

coordinate_molecule   coordinate_molfile  

Included Modules

Org::Openscience::Cdk

Public Class methods

coordinate_molecule(molecule)

Assigns 2-D coordinates to the indicated CDK molecule.

[Source]

     # File lib/rcdk/util.rb, line 133
133:       def self.coordinate_molecule(molecule)
134:         @@sdg.setMolecule(molecule)
135:         @@sdg.generateCoordinates
136:         @@sdg.getMolecule
137:       end
coordinate_molfile(molfile)

Assigns 2-D coordinates to the indicated molfile string.

[Source]

     # File lib/rcdk/util.rb, line 126
126:       def self.coordinate_molfile(molfile)
127:         mol = coordinate_molecule(Lang.read_molfile(molfile))
128:         
129:         Lang.get_molfile(mol)
130:       end

[Validate]