public class ReactionFingerprinter
extends java.lang.Object
implements java.io.Serializable
Constructor and Description |
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ReactionFingerprinter(org.openscience.cdk.interfaces.IReaction reaction) |
Modifier and Type | Method and Description |
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static org.openscience.cdk.interfaces.IReaction |
expandReactionAndRemoveHydrogens(org.openscience.cdk.interfaces.IReaction reaction) |
IPatternFingerprinter |
getReactionStruturalFingerprint() |
public ReactionFingerprinter(org.openscience.cdk.interfaces.IReaction reaction) throws org.openscience.cdk.exception.CDKException
reaction
- org.openscience.cdk.exception.CDKException
public static org.openscience.cdk.interfaces.IReaction expandReactionAndRemoveHydrogens(org.openscience.cdk.interfaces.IReaction reaction)
reaction
- public IPatternFingerprinter getReactionStruturalFingerprint()