Package com.actelion.research.chem
Class AtomTypeCalculator
- java.lang.Object
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- com.actelion.research.chem.AtomTypeCalculator
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public class AtomTypeCalculator extends java.lang.Object
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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
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Constructor Summary
Constructors Constructor Description AtomTypeCalculator()
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Method Summary
All Methods Static Methods Concrete Methods 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)
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Field Detail
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cPropertiesAll
public static final int cPropertiesAll
- See Also:
- Constant Field Values
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cPropertiesForSolubility
public static final int cPropertiesForSolubility
- See Also:
- Constant Field Values
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cPropertiesForCLogPCharges
public static final int cPropertiesForCLogPCharges
- See Also:
- Constant Field Values
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cPropertiesForCLogP
public static final int cPropertiesForCLogP
- See Also:
- Constant Field Values
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cPropertiesForMutator
public static final int cPropertiesForMutator
- See Also:
- Constant Field Values
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cPropertiesBasicType
public static final int cPropertiesBasicType
- See Also:
- Constant Field Values
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cPropertiesAtomSmallRing
public static final int cPropertiesAtomSmallRing
- See Also:
- Constant Field Values
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cPropertiesAtomRingSize
public static final int cPropertiesAtomRingSize
- See Also:
- Constant Field Values
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cPropertiesAtomAromatic
public static final int cPropertiesAtomAromatic
- See Also:
- Constant Field Values
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cPropertiesAtomAllylic
public static final int cPropertiesAtomAllylic
- See Also:
- Constant Field Values
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cPropertiesAtomStabilized
public static final int cPropertiesAtomStabilized
- See Also:
- Constant Field Values
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cPropertiesAtomCharged
public static final int cPropertiesAtomCharged
- See Also:
- Constant Field Values
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cPropertiesAtomRingCount
public static final int cPropertiesAtomRingCount
- See Also:
- Constant Field Values
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cPropertiesConnBondOrder
public static final int cPropertiesConnBondOrder
- See Also:
- Constant Field Values
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cPropertiesConnAtomTypeSimple
public static final int cPropertiesConnAtomTypeSimple
- See Also:
- Constant Field Values
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cPropertiesConnAtomType
public static final int cPropertiesConnAtomType
- See Also:
- Constant Field Values
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cPropertiesConnAtomNeighbours
public static final int cPropertiesConnAtomNeighbours
- See Also:
- Constant Field Values
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cPropertiesConnAtomNeighboursExact
public static final int cPropertiesConnAtomNeighboursExact
- See Also:
- Constant Field Values
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cPropertiesConnAtomSmallRing
public static final int cPropertiesConnAtomSmallRing
- See Also:
- Constant Field Values
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cPropertiesConnAtomAromatic
public static final int cPropertiesConnAtomAromatic
- See Also:
- Constant Field Values
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cPropertiesConnAtomStabilized
public static final int cPropertiesConnAtomStabilized
- See Also:
- Constant Field Values
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Method Detail
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getAtomicNoCodeString
public static java.lang.String getAtomicNoCodeString(int atomicNoCode)
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getSimpleAtomicNoCodeString
public static java.lang.String getSimpleAtomicNoCodeString(int atomicNoCode)
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printAtomType
public static void printAtomType(StereoMolecule mol, int atom)
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getHeaderString
public static java.lang.String getHeaderString(int mode)
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getTypeString
public static java.lang.String getTypeString(long type, int mode)
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toString
public static java.lang.String toString(long type)
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toString
public static java.lang.String toString(long type, int mode)
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printAtomType
public static void printAtomType(long type)
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getAtomType
public static long getAtomType(StereoMolecule mol, int atom) throws java.lang.Exception
- Throws:
java.lang.Exception
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getAtomType
public static long getAtomType(StereoMolecule mol, int atom, int mode) throws java.lang.Exception
- Throws:
java.lang.Exception
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