Class GlobularityCalculator
- java.lang.Object
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- com.actelion.research.chem.prediction.GlobularityCalculator
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public class GlobularityCalculator extends java.lang.Object
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Constructor Summary
Constructors Constructor Description GlobularityCalculator()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static double
assessGlobularity(ConformerSet cs)
Generates conformers from a 2D- or 3D-molecule and then calculates the globularity (flat=0, round=1) from the conformer's atom coordinates.static double
assessGlobularity(StereoMolecule mol, int maxConformerCount)
Generates conformers from a 2D- or 3D-molecule and then calculates the globularity (flat=0, round=1) from the conformer's atom coordinates.static double
assessGlobularityFromSVD(Conformer conf)
Calculates the globularity of a conformer (flat=0, round=1) from 3D coordinates
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Method Detail
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assessGlobularity
public static double assessGlobularity(StereoMolecule mol, int maxConformerCount)
Generates conformers from a 2D- or 3D-molecule and then calculates the globularity (flat=0, round=1) from the conformer's atom coordinates.- Parameters:
mol
- molecule used to generate conformersmaxConformerCount
- maximum number of conformers to generate- Returns:
- globularity (flat=0, round=1)
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assessGlobularity
public static double assessGlobularity(ConformerSet cs)
Generates conformers from a 2D- or 3D-molecule and then calculates the globularity (flat=0, round=1) from the conformer's atom coordinates.- Parameters:
cs
- conformer set from which to calculate and average the globularity- Returns:
- globularity (flat=0, round=1)
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assessGlobularityFromSVD
public static double assessGlobularityFromSVD(Conformer conf)
Calculates the globularity of a conformer (flat=0, round=1) from 3D coordinates- Parameters:
conf
-- Returns:
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