Class PharmacophoreCalculator
- java.lang.Object
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- com.actelion.research.chem.phesa.pharmacophore.PharmacophoreCalculator
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public class PharmacophoreCalculator extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description static int
ACCEPTOR_ID
static int
AROM_ID
static int
AROM_RING_ID
static int
CHARGE_NEG_ID
static int
CHARGE_POS_ID
static int
DONOR_ID
static int
EXIT_VECTOR_ID
static int
LIPO_ID
static int
MAX_ID
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static java.util.List<IPharmacophorePoint>
getPharmacophorePoints(StereoMolecule mol)
static boolean
isAcceptor(StereoMolecule mol, int a)
static boolean
isDonorHeavyAtom(StereoMolecule mol, int d)
static boolean
isDonorHydrogen(StereoMolecule mol, int h)
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Field Detail
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ACCEPTOR_ID
public static final int ACCEPTOR_ID
- See Also:
- Constant Field Values
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DONOR_ID
public static final int DONOR_ID
- See Also:
- Constant Field Values
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CHARGE_NEG_ID
public static final int CHARGE_NEG_ID
- See Also:
- Constant Field Values
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CHARGE_POS_ID
public static final int CHARGE_POS_ID
- See Also:
- Constant Field Values
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AROM_ID
public static final int AROM_ID
- See Also:
- Constant Field Values
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LIPO_ID
public static final int LIPO_ID
- See Also:
- Constant Field Values
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AROM_RING_ID
public static final int AROM_RING_ID
- See Also:
- Constant Field Values
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EXIT_VECTOR_ID
public static final int EXIT_VECTOR_ID
- See Also:
- Constant Field Values
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MAX_ID
public static final int MAX_ID
- See Also:
- Constant Field Values
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Method Detail
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getPharmacophorePoints
public static java.util.List<IPharmacophorePoint> getPharmacophorePoints(StereoMolecule mol)
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isAcceptor
public static boolean isAcceptor(StereoMolecule mol, int a)
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isDonorHydrogen
public static boolean isDonorHydrogen(StereoMolecule mol, int h)
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isDonorHeavyAtom
public static boolean isDonorHeavyAtom(StereoMolecule mol, int d)
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