Class PolarSurfaceAreaPredictor
- java.lang.Object
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- com.actelion.research.chem.prediction.PolarSurfaceAreaPredictor
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- Direct Known Subclasses:
TotalSurfaceAreaPredictor
public class PolarSurfaceAreaPredictor extends java.lang.Object
This class predicts the topological polar surface area (TPSA) of a molecule as a sum of contributions of its polar atom-types. The method was published by Peter Ertl, Bernhard Rohde and Paul Selzer in J. Med. Chem. 2000, 43, 3714-3717.
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Field Summary
Fields Modifier and Type Field Description protected static java.lang.String[]
cPolarAtomTypeName
static float
cPSAUnknown
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Constructor Summary
Constructors Constructor Description PolarSurfaceAreaPredictor()
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description float
assessPSA(StereoMolecule mol)
Calculates the topological polar surface area (TPSA) of a molecule as a sum of contributions of its polar atom-types.ParameterizedStringList
getDetail(StereoMolecule mol)
static int
getPolarAtomTypeCount()
int[]
getPolarAtomTypeCounts(StereoMolecule mol)
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Field Detail
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cPSAUnknown
public static final float cPSAUnknown
- See Also:
- Constant Field Values
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cPolarAtomTypeName
protected static final java.lang.String[] cPolarAtomTypeName
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Method Detail
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getPolarAtomTypeCount
public static int getPolarAtomTypeCount()
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assessPSA
public float assessPSA(StereoMolecule mol)
Calculates the topological polar surface area (TPSA) of a molecule as a sum of contributions of its polar atom-types. This method uses the polar atom contributions originally published by Peter Ertl et al. in J. Med. Chem. 2000, 43, 3714-3717.- Parameters:
mol
-- Returns:
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getDetail
public ParameterizedStringList getDetail(StereoMolecule mol)
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getPolarAtomTypeCounts
public int[] getPolarAtomTypeCounts(StereoMolecule mol)
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