Class SimplePPGaussian
- java.lang.Object
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- com.actelion.research.chem.phesa.Gaussian3D
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- com.actelion.research.chem.phesa.pharmacophore.SimplePPGaussian
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public class SimplePPGaussian extends Gaussian3D
Differs from the PPGaussian by lacking a directionality vector and is not associated with a molecule Can be used to represent interaction sites in protein binding sites- Author:
- joel
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Field Summary
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Fields inherited from class com.actelion.research.chem.phesa.Gaussian3D
alpha, atomicNo, atomId, center, coeff, DIST_CUTOFF, volume, weight
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Constructor Summary
Constructors Constructor Description SimplePPGaussian(Coordinates center, IPharmacophorePoint.Functionality functionality)
SimplePPGaussian(java.lang.String encodedGaussian)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description double
calculateHeight()
double
calculateWidth()
java.lang.String
encode()
IPharmacophorePoint.Functionality
getFunctionality()
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Methods inherited from class com.actelion.research.chem.phesa.Gaussian3D
calculateVolume, getAtomicNo, getAtomId, getCenter, getHeight, getRotatedCenter, getVolume, getVolumeOverlap, getVolumeOverlap, getVolumeOverlap, getWeight, getWidth, setAtomicNo, setAtomId, setCenter, setHeight, setWeight, updateAtomIndeces, updateCoordinates, updateCoordinates
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Constructor Detail
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SimplePPGaussian
public SimplePPGaussian(java.lang.String encodedGaussian)
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SimplePPGaussian
public SimplePPGaussian(Coordinates center, IPharmacophorePoint.Functionality functionality)
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Method Detail
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calculateHeight
public double calculateHeight()
- Specified by:
calculateHeight
in classGaussian3D
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calculateWidth
public double calculateWidth()
- Specified by:
calculateWidth
in classGaussian3D
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encode
public java.lang.String encode()
- Specified by:
encode
in classGaussian3D
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getFunctionality
public IPharmacophorePoint.Functionality getFunctionality()
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