Package 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 theHashGeneratorMaker
.- Author:
- John May
- See Also:
HashGeneratorMaker
- 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 GeometricDoubleBondEncoderFactory()
-
Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description StereoEncoder
create(IAtomContainer container, int[][] graph)
Create a stereo encoder for all potential 2D and 3D double bond stereo configurations.
-
-
-
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 interfaceStereoEncoderFactory
- Parameters:
container
- an atom containergraph
- adjacency list representation of the container- Returns:
- a new encoder for tetrahedral elements
-
-