Class CLogPPredictor
- java.lang.Object
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- com.actelion.research.chem.prediction.CLogPPredictor
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public class CLogPPredictor extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description protected static long[]
ATOM_TYPE
static float
cCLogPUnknown
protected static float[]
INCREMENT
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Constructor Summary
Constructors Constructor Description CLogPPredictor()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description float
assessCLogP(StereoMolecule mol)
Ambiguous bonds are normalized.void
getCLogPIncrements(StereoMolecule mol, float[] increment)
Normalizes ambiguous bonds and assigns cLogP increments to every atom based on its enhanced atom type.ParameterizedStringList
getDetail(StereoMolecule mol)
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Field Detail
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ATOM_TYPE
protected static final long[] ATOM_TYPE
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INCREMENT
protected static final float[] INCREMENT
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cCLogPUnknown
public static final float cCLogPUnknown
- See Also:
- Constant Field Values
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Method Detail
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assessCLogP
public float assessCLogP(StereoMolecule mol)
Ambiguous bonds are normalized.- Parameters:
mol
-- Returns:
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getCLogPIncrements
public void getCLogPIncrements(StereoMolecule mol, float[] increment)
Normalizes ambiguous bonds and assigns cLogP increments to every atom based on its enhanced atom type.- Parameters:
mol
-increment
- not smaller than non-H atom count of mol
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getDetail
public ParameterizedStringList getDetail(StereoMolecule mol)
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