Module: Chem::CDK

Defined in:
lib/chem/utils/cdk.rb

Defined Under Namespace

Classes: CDKAtom, CDKBond, CDKMolecule

Class Method Summary collapse

Class Method Details

.parse_mdl(str) ⇒ Object 



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# File 'lib/chem/utils/cdk.rb', line 8

def self.parse_mdl(str)
  require 'rcdk'
  reader    = Rjb::import('java.io.StringReader').new(str)
  mdlreader = Rjb::import('org.openscience.cdk.io.MDLReader').new(reader)
  molcls    = Rjb::import('org.openscience.cdk.Molecule')

  CDKMolecule.new(mdlreader.read(molcls.new))
end

.parse_smiles(smiles) ⇒ Object 



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# File 'lib/chem/utils/cdk.rb', line 90

def self.parse_smiles(smiles)
  require 'rcdk'
  smiles_parser = Rjb::import('org.openscience.cdk.smiles.SmilesParser').new
  CDKMolecule.new(smiles_parser.parseSmiles(smiles))
end