Class ScoringTask
- java.lang.Object
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- com.actelion.research.chem.docking.ScoringTask
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public class ScoringTask extends java.lang.Object
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Constructor Summary
Constructors Constructor Description ScoringTask()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static double
calcScore(StereoMolecule receptor, int probeAtomType, Coordinates c, int[] receptorAtomTypes)
calculate interaction of probe atom with receptorstatic double
calcScore(StereoMolecule receptor, StereoMolecule ligand, int[] receptorAtomTypes, int[] ligandAtomTypes)
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Method Detail
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calcScore
public static double calcScore(StereoMolecule receptor, StereoMolecule ligand, int[] receptorAtomTypes, int[] ligandAtomTypes)
- Parameters:
receptor
-ligand
-receptorAtomTypes
-ligandAtomTypes
-- Returns:
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calcScore
public static double calcScore(StereoMolecule receptor, int probeAtomType, Coordinates c, int[] receptorAtomTypes)
calculate interaction of probe atom with receptor- Parameters:
receptor
-probeAtomType
-c
-receptorAtomTypes
-ligandAtomTypes
-grid
-- Returns:
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