Package com.actelion.research.chem

Class AtomTypeCalculator

java.lang.Object

com.actelion.research.chem.AtomTypeCalculator

public class AtomTypeCalculator
extends java.lang.Object

Field Summary

Fields

Modifier and Type	Field	Description
static int	cPropertiesAll
static int	cPropertiesAtomAllylic
static int	cPropertiesAtomAromatic
static int	cPropertiesAtomCharged
static int	cPropertiesAtomRingCount
static int	cPropertiesAtomRingSize
static int	cPropertiesAtomSmallRing
static int	cPropertiesAtomStabilized
static int	cPropertiesBasicType
static int	cPropertiesConnAtomAromatic
static int	cPropertiesConnAtomNeighbours
static int	cPropertiesConnAtomNeighboursExact
static int	cPropertiesConnAtomSmallRing
static int	cPropertiesConnAtomStabilized
static int	cPropertiesConnAtomType
static int	cPropertiesConnAtomTypeSimple
static int	cPropertiesConnBondOrder
static int	cPropertiesForCLogP
static int	cPropertiesForCLogPCharges
static int	cPropertiesForMutator
static int	cPropertiesForSolubility

Constructor Summary

Constructors

Constructor	Description
AtomTypeCalculator()

Method Summary

Modifier and Type	Method	Description
static java.lang.String	getAtomicNoCodeString(int atomicNoCode)
static long	getAtomType(StereoMolecule mol, int atom)
static long	getAtomType(StereoMolecule mol, int atom, int mode)
static java.lang.String	getHeaderString(int mode)
static java.lang.String	getSimpleAtomicNoCodeString(int atomicNoCode)
static java.lang.String	getTypeString(long type, int mode)
static void	printAtomType(long type)
static void	printAtomType(StereoMolecule mol, int atom)
static java.lang.String	toString(long type)
static java.lang.String	toString(long type, int mode)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

cPropertiesAll

public static final int cPropertiesAll

See Also:

Constant Field Values

cPropertiesForSolubility

public static final int cPropertiesForSolubility

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Constant Field Values

cPropertiesForCLogPCharges

public static final int cPropertiesForCLogPCharges

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Constant Field Values

cPropertiesForCLogP

public static final int cPropertiesForCLogP

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Constant Field Values

cPropertiesForMutator

public static final int cPropertiesForMutator

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Constant Field Values

cPropertiesBasicType

public static final int cPropertiesBasicType

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Constant Field Values

cPropertiesAtomSmallRing

public static final int cPropertiesAtomSmallRing

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Constant Field Values

cPropertiesAtomRingSize

public static final int cPropertiesAtomRingSize

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Constant Field Values

cPropertiesAtomAromatic

public static final int cPropertiesAtomAromatic

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Constant Field Values

cPropertiesAtomAllylic

public static final int cPropertiesAtomAllylic

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Constant Field Values

cPropertiesAtomStabilized

public static final int cPropertiesAtomStabilized

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Constant Field Values

cPropertiesAtomCharged

public static final int cPropertiesAtomCharged

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Constant Field Values

cPropertiesAtomRingCount

public static final int cPropertiesAtomRingCount

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Constant Field Values

cPropertiesConnBondOrder

public static final int cPropertiesConnBondOrder

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Constant Field Values

cPropertiesConnAtomTypeSimple

public static final int cPropertiesConnAtomTypeSimple

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Constant Field Values

cPropertiesConnAtomType

public static final int cPropertiesConnAtomType

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Constant Field Values

cPropertiesConnAtomNeighbours

public static final int cPropertiesConnAtomNeighbours

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Constant Field Values

cPropertiesConnAtomNeighboursExact

public static final int cPropertiesConnAtomNeighboursExact

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Constant Field Values

cPropertiesConnAtomSmallRing

public static final int cPropertiesConnAtomSmallRing

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Constant Field Values

cPropertiesConnAtomAromatic

public static final int cPropertiesConnAtomAromatic

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Constant Field Values

cPropertiesConnAtomStabilized

public static final int cPropertiesConnAtomStabilized

See Also:

Constant Field Values

Constructor Detail

AtomTypeCalculator

public AtomTypeCalculator()

Method Detail

getAtomicNoCodeString

public static java.lang.String getAtomicNoCodeString(int atomicNoCode)

getSimpleAtomicNoCodeString

public static java.lang.String getSimpleAtomicNoCodeString(int atomicNoCode)

printAtomType

public static void printAtomType(StereoMolecule mol,
                                 int atom)

getHeaderString

public static java.lang.String getHeaderString(int mode)

getTypeString

public static java.lang.String getTypeString(long type,
                                             int mode)

toString

public static java.lang.String toString(long type)

toString

public static java.lang.String toString(long type,
                                        int mode)

printAtomType

public static void printAtomType(long type)

getAtomType

public static long getAtomType(StereoMolecule mol,
                               int atom)
                        throws java.lang.Exception

Throws:

java.lang.Exception

getAtomType

public static long getAtomType(StereoMolecule mol,
                               int atom,
                               int mode)
                        throws java.lang.Exception

Throws:

java.lang.Exception