Class DockingUtils
- java.lang.Object
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- com.actelion.research.chem.docking.DockingUtils
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public class DockingUtils extends java.lang.Object
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static void
addImplicitHydrogens(StereoMolecule mol)
static void
assignLikelyProtonationStates(StereoMolecule mol)
static Matrix
calculateMassCovarianceMatrix(Conformer conf)
static Matrix
createInitialOrientation(Conformer conf)
static Coordinates
getCOM(Conformer conf)
static Coordinates
getCOM(StereoMolecule conf)
static Coordinates
randomVectorInSphere(java.util.Random r)
static void
repairMolecule3D(StereoMolecule lig)
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Method Detail
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getCOM
public static Coordinates getCOM(Conformer conf)
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getCOM
public static Coordinates getCOM(StereoMolecule conf)
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randomVectorInSphere
public static Coordinates randomVectorInSphere(java.util.Random r)
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repairMolecule3D
public static void repairMolecule3D(StereoMolecule lig)
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assignLikelyProtonationStates
public static void assignLikelyProtonationStates(StereoMolecule mol)
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addImplicitHydrogens
public static void addImplicitHydrogens(StereoMolecule mol)
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