Package org.openscience.cdk.hash.stereo

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

Field Summary

Fields inherited from interface org.openscience.cdk.hash.stereo.StereoEncoderFactory

EMPTY

Constructor Summary

Constructors

Constructor	Description
GeometricTetrahedralEncoderFactory()

Method Summary

Modifier and Type	Method	Description
StereoEncoder	create(IAtomContainer container, int[][] graph)	Create a stereo encoder for all potential 2D and 3D tetrahedral elements.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

GeometricTetrahedralEncoderFactory

public GeometricTetrahedralEncoderFactory()

Method Detail

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