Class PPTriangle
- java.lang.Object
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- com.actelion.research.chem.phesa.pharmacophore.PPTriangle
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public class PPTriangle extends java.lang.Object
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Constructor Summary
Constructors Constructor Description PPTriangle(IPharmacophorePoint pp1, IPharmacophorePoint pp2, IPharmacophorePoint pp3, double d12, double d13, double d23, Coordinates molCom)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description double[]
getEdgeLengths()
int
getHash()
double[][]
getInitialRot()
double[]
getInitialTranslate()
double
getMatchingTransform(PPTriangle fitTriangle, TransformationSequence transform, boolean useDirectionality)
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Constructor Detail
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PPTriangle
public PPTriangle(IPharmacophorePoint pp1, IPharmacophorePoint pp2, IPharmacophorePoint pp3, double d12, double d13, double d23, Coordinates molCom)
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Method Detail
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getHash
public int getHash()
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getEdgeLengths
public double[] getEdgeLengths()
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getInitialRot
public double[][] getInitialRot()
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getInitialTranslate
public double[] getInitialTranslate()
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getMatchingTransform
public double getMatchingTransform(PPTriangle fitTriangle, TransformationSequence transform, boolean useDirectionality)
- Parameters:
fitTriangle
-ur
- : the final transformation to align the molecule to the ref molecule using the PP-triangle alignmentuseDirectionality
-- Returns:
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