Class InteractionAtomTypeCalculator
- java.lang.Object
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- com.actelion.research.chem.interactionstatistics.InteractionAtomTypeCalculator
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public class InteractionAtomTypeCalculator extends java.lang.Object
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Nested Class Summary
Nested Classes Modifier and Type Class Description static class
InteractionAtomTypeCalculator.AtomFlagCount
static class
InteractionAtomTypeCalculator.AtomPropertyMask
static class
InteractionAtomTypeCalculator.AtomPropertyShift
static class
InteractionAtomTypeCalculator.FunctionalGroup
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Constructor Summary
Constructors Constructor Description InteractionAtomTypeCalculator()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static int
getAtomicNumber(int atomType)
static int
getAtomType(InteractionAtomTypeCalculator.FunctionalGroup fg, int atomicNo, boolean isAromatic, int hybridization, boolean isStabilized)
static int
getAtomType(StereoMolecule mol, int atom)
static int
getGenericAcceptor()
static int
getGenericDonor()
static int
getGenericNegCharge()
static int
getGenericPosCharge()
static java.lang.String
getString(int atomType)
static boolean
isAromatic(int atomType)
static boolean
isCarbonInteraction(int atomType)
static void
setInteractionTypes(Molecule3D mol)
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Method Detail
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getAtomType
public static int getAtomType(StereoMolecule mol, int atom)
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getAtomType
public static int getAtomType(InteractionAtomTypeCalculator.FunctionalGroup fg, int atomicNo, boolean isAromatic, int hybridization, boolean isStabilized)
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getString
public static java.lang.String getString(int atomType)
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getAtomicNumber
public static int getAtomicNumber(int atomType)
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isCarbonInteraction
public static boolean isCarbonInteraction(int atomType)
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isAromatic
public static boolean isAromatic(int atomType)
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setInteractionTypes
public static void setInteractionTypes(Molecule3D mol)
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getGenericDonor
public static int getGenericDonor()
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getGenericAcceptor
public static int getGenericAcceptor()
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getGenericPosCharge
public static int getGenericPosCharge()
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getGenericNegCharge
public static int getGenericNegCharge()
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