Package com.actelion.research.chem.phesa
Class PheSAAlignmentOptimizer
- java.lang.Object
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- com.actelion.research.chem.phesa.PheSAAlignmentOptimizer
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public class PheSAAlignmentOptimizer extends java.lang.Object
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static double
align(PheSAMolecule fitShape, MolecularVolume refVol, MolecularVolume fitVol, StereoMolecule aligned, double ppWeight)
static double[]
align(PheSAMolecule refShape, PheSAMolecule fitShape, StereoMolecule[] bestAlignment, double ppWeight)
static double
alignTwoMolsInPlace(StereoMolecule refMol, StereoMolecule fitMol)
static double
alignTwoMolsInPlace(StereoMolecule refMol, StereoMolecule fitMol, double ppWeight)
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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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align
public static double[] align(PheSAMolecule refShape, PheSAMolecule fitShape, StereoMolecule[] bestAlignment, double ppWeight)
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align
public static double align(PheSAMolecule fitShape, MolecularVolume refVol, MolecularVolume fitVol, StereoMolecule aligned, double ppWeight)
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