Class MoleculeFromSignatureBuilder


  • public class MoleculeFromSignatureBuilder
    extends signature.AbstractGraphBuilder
    Builds a molecule from a signature.
    Author:
    maclean
    Source code:
    main
    Belongs to CDK module:
    signature
    • Constructor Detail

      • MoleculeFromSignatureBuilder

        public MoleculeFromSignatureBuilder​(IChemObjectBuilder builder)
        Uses the chem object builder for making molecules.
        Parameters:
        builder - a builder for CDK molecules.
    • Method Detail

      • makeEdge

        public void makeEdge​(int vertexIndex1,
                             int vertexIndex2,
                             String vertexSymbol1,
                             String vertexSymbol2,
                             String edgeLabel)
        Specified by:
        makeEdge in class signature.AbstractGraphBuilder
      • makeGraph

        public void makeGraph()
        Specified by:
        makeGraph in class signature.AbstractGraphBuilder
      • makeVertex

        public void makeVertex​(String label)
        Specified by:
        makeVertex in class signature.AbstractGraphBuilder
      • getAtomContainer

        public IAtomContainer getAtomContainer()
        Gets the atom container.
        Returns:
        the constructed atom container