Class NegativeReceptorImage
- java.lang.Object
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- com.actelion.research.chem.io.pdb.converter.MoleculeGrid
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- com.actelion.research.chem.docking.receptorpharmacophore.NegativeReceptorImage
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public class NegativeReceptorImage extends MoleculeGrid
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Nested Class Summary
Nested Classes Modifier and Type Class Description static class
NegativeReceptorImage.InteractionProbe
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Constructor Summary
Constructors Constructor Description NegativeReceptorImage(StereoMolecule ligand, StereoMolecule receptor)
NegativeReceptorImage(StereoMolecule ligand, StereoMolecule receptor, double gridWidth, Coordinates extension)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description ShapeVolume
calculate()
boolean
getBuriedness(int[] gridCoords)
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Methods inherited from class com.actelion.research.chem.io.pdb.converter.MoleculeGrid
getCartCoordinates, getClosestNeighbour, getGridCoordinates, getGridSize, getNeighbours, getNeighbours, getNeighbours, getNeighbours, getNeighbours, getNeighbours, hasNeighbours, updateGrid
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Constructor Detail
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NegativeReceptorImage
public NegativeReceptorImage(StereoMolecule ligand, StereoMolecule receptor)
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NegativeReceptorImage
public NegativeReceptorImage(StereoMolecule ligand, StereoMolecule receptor, double gridWidth, Coordinates extension)
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Method Detail
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calculate
public ShapeVolume calculate()
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getBuriedness
public boolean getBuriedness(int[] gridCoords)
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