Class GeometricTetrahedralEncoderFactory

java.lang.Object
org.openscience.cdk.hash.stereo.GeometricTetrahedralEncoderFactory
All Implemented Interfaces:
StereoEncoderFactory

public class GeometricTetrahedralEncoderFactory extends Object implements StereoEncoderFactory
A stereo encoder factory for tetrahedral centres. This factory generates StereoEncoders for centres with specified by 2D and 3D coordinates. The required preconditions are the central atom must have 3/4 neighboring atoms, Sp3 hybridization and no query bonds (e.g. wiggly). If there is at least one up/down bond and all required atoms have coordinates a new 2D encoder is created. If the there are no stereo bonds (up/down) and all required atoms have 3D coordinates then a new 3D encoder is created.
Author:
John May
Source code:
main
Belongs to CDK module:
hash
  • Constructor Details

    • GeometricTetrahedralEncoderFactory

      public GeometricTetrahedralEncoderFactory()
  • Method Details

    • create

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