Class GeometricDoubleBondEncoderFactory

  • All Implemented Interfaces:

    public final class GeometricDoubleBondEncoderFactory
    extends Object
    implements StereoEncoderFactory
    A stereo encoder factory encoding double bond configurations by 2D and 3D coordinates. This factory will attempt to encode all double bonds that meet the following conditions. Are not -N=N- bonds, non-cumulated, non-query and have each double bonded atom has at least one substituent. In future the encoding rules may be more strict or even configurable but currently they may be over zealous when encoding configurations with 3D coordinates.
    This class is intended to be used with a the hash encoding classes and is easier used via the HashGeneratorMaker.
    John May
    See Also:
    Source code:
    Belongs to CDK module:
    • Constructor Detail

      • GeometricDoubleBondEncoderFactory

        public GeometricDoubleBondEncoderFactory()
    • Method Detail

      • create

        public StereoEncoder create​(IAtomContainer container,
                                    int[][] graph)
        Create a stereo encoder for all potential 2D and 3D double bond stereo configurations.
        Specified by:
        create in interface StereoEncoderFactory
        container - an atom container
        graph - adjacency list representation of the container
        a new encoder for tetrahedral elements