org.openscience.cdk.hash.stereo

Class GeometricDoubleBondEncoderFactory

java.lang.Object

org.openscience.cdk.hash.stereo.GeometricDoubleBondEncoderFactory

All Implemented Interfaces:

StereoEncoderFactory

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.

Author:

John May

See Also:

HashGeneratorMaker

Source code:

master

Belongs to CDK module:

hash

Field Summary

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

EMPTY

Constructor Summary

Constructors

Constructor and Description
GeometricDoubleBondEncoderFactory()

Method Summary

Methods

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

Methods inherited from class java.lang.Object

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

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

Parameters:

container - an atom container

graph - adjacency list representation of the container

Returns:

a new encoder for tetrahedral elements