Class IonizableGroupDetector
- java.lang.Object
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- com.actelion.research.chem.phesa.pharmacophore.IonizableGroupDetector
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public class IonizableGroupDetector extends java.lang.Object
derives potentially ionizable Groups, independent of the chosen explicit protonation state- Author:
- wahljo1
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Constructor Summary
Constructors Constructor Description IonizableGroupDetector(StereoMolecule mol)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description java.util.ArrayList<ChargePoint>
detect()
java.util.List<java.util.ArrayList<java.lang.Integer>>
getIonizableGroups()
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Constructor Detail
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IonizableGroupDetector
public IonizableGroupDetector(StereoMolecule mol)
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Method Detail
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detect
public java.util.ArrayList<ChargePoint> detect()
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getIonizableGroups
public java.util.List<java.util.ArrayList<java.lang.Integer>> getIonizableGroups()
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