Class PheSAAlignmentOptimizer
- java.lang.Object
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- com.actelion.research.chem.alignment3d.PheSAAlignmentOptimizer
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public class PheSAAlignmentOptimizer extends java.lang.Object
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Nested Class Summary
Nested Classes Modifier and Type Class Description static class
PheSAAlignmentOptimizer.AlignmentResult
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static double[]
align(PheSAMolecule refShape, PheSAMolecule fitShape, StereoMolecule[] bestAlignment, double ppWeight, boolean optimize)
static java.util.List<PheSAAlignmentOptimizer.AlignmentResult>
alignToNegRecImg(ShapeVolume ref, java.util.List<? extends ShapeVolume> fitVols, double ppWeight, boolean optimize)
static double
alignTwoMolsInPlace(StereoMolecule refMol, StereoMolecule fitMol)
static double
alignTwoMolsInPlace(StereoMolecule refMol, StereoMolecule fitMol, double ppWeight)
static java.util.NavigableSet<PheSAAlignmentOptimizer.AlignmentResult>
createAlignmentSolutions(java.util.List<? extends ShapeVolume> refVols, java.util.List<? extends ShapeVolume> fitVols, double ppWeight, boolean optimize, boolean tversky, boolean useDirectionality)
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Method Detail
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alignTwoMolsInPlace
public static double alignTwoMolsInPlace(StereoMolecule refMol, StereoMolecule fitMol)
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alignTwoMolsInPlace
public static double alignTwoMolsInPlace(StereoMolecule refMol, StereoMolecule fitMol, double ppWeight)
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alignToNegRecImg
public static java.util.List<PheSAAlignmentOptimizer.AlignmentResult> alignToNegRecImg(ShapeVolume ref, java.util.List<? extends ShapeVolume> fitVols, double ppWeight, boolean optimize)
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createAlignmentSolutions
public static java.util.NavigableSet<PheSAAlignmentOptimizer.AlignmentResult> createAlignmentSolutions(java.util.List<? extends ShapeVolume> refVols, java.util.List<? extends ShapeVolume> fitVols, double ppWeight, boolean optimize, boolean tversky, boolean useDirectionality)
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align
public static double[] align(PheSAMolecule refShape, PheSAMolecule fitShape, StereoMolecule[] bestAlignment, double ppWeight, boolean optimize)
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