Class ProbeScanning
- java.lang.Object
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- com.actelion.research.chem.docking.scoring.ProbeScanning
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public class ProbeScanning extends java.lang.Object
scans a receptor binding site for interaction points using a probe atom- Author:
- wahljo1
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Nested Class Summary
Nested Classes Modifier and Type Class Description static class
ProbeScanning.Probe
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Constructor Summary
Constructors Constructor Description ProbeScanning(StereoMolecule receptor, java.util.Set<java.lang.Integer> bindingSiteAtoms, MoleculeGrid grid)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description double
getScore()
void
init(ProbeScanning.Probe probe)
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Constructor Detail
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ProbeScanning
public ProbeScanning(StereoMolecule receptor, java.util.Set<java.lang.Integer> bindingSiteAtoms, MoleculeGrid grid)
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Method Detail
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init
public void init(ProbeScanning.Probe probe)
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getScore
public double getScore()
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