Package org.openscience.cdk.hash.stereo
Class GeometricTetrahedralEncoderFactory
java.lang.Object
org.openscience.cdk.hash.stereo.GeometricTetrahedralEncoderFactory
- All Implemented Interfaces:
StereoEncoderFactory
A stereo encoder factory for tetrahedral centres. This factory generates
StereoEncoder
s 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
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Field Summary
Fields inherited from interface org.openscience.cdk.hash.stereo.StereoEncoderFactory
EMPTY
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptioncreate
(IAtomContainer container, int[][] graph) Create a stereo encoder for all potential 2D and 3D tetrahedral elements.
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Constructor Details
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GeometricTetrahedralEncoderFactory
public GeometricTetrahedralEncoderFactory()
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Method Details
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create
Create a stereo encoder for all potential 2D and 3D tetrahedral elements.- Specified by:
create
in interfaceStereoEncoderFactory
- Parameters:
container
- an atom containergraph
- adjacency list representation of the container- Returns:
- a new encoder for tetrahedral elements
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