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joelib.desc.types
Class SSKey3DS  

java.lang.Object
  joelib.desc.types.SSKey3DS

All Implemented Interfaces:

joelib.desc.Descriptor, joelib.util.PropertyAcceptor

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public class SSKey3DS

extends java.lang.Object

implements joelib.desc.Descriptor

Pharmacophore fingerprint.

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Field Summary
private  java.lang.String	aromaticBondsName
static java.lang.String	DESC_KEY
private  joelib.desc.DescriptorInfo	descInfo
private  java.lang.String	fracRotBondsName
private  java.lang.String	hbaDescriptorName
private  java.lang.String	hbdDescriptorName
private static org.apache.log4j.Category	logger           Obtain a suitable logger.
private static java.util.Hashtable	smartsPatterns

 

Constructor Summary

SSKey3DS()           Constructor for the KierShape2 object

 

Method Summary
joelib.util.JOEProperty[]	acceptedProperties()
joelib.desc.DescResult	calculate(joelib.molecule.JOEMol mol)           Description of the Method
joelib.desc.DescResult	calculate(joelib.molecule.JOEMol mol, joelib.desc.DescResult descResult)           Description of the Method
joelib.desc.DescResult	calculate(joelib.molecule.JOEMol mol, joelib.desc.DescResult descResult, java.util.Map properties)           Description of the Method
joelib.desc.DescResult	calculate(joelib.molecule.JOEMol mol, java.util.Map properties)           Description of the Method
void	clear()           Description of the Method
joelib.desc.DescriptorInfo	getDescInfo()           Description of the Method
joelib.desc.DescDescription	getDescription()           Gets the description attribute of the Descriptor object
private static java.util.Hashtable	getFingerprintPatterns()
private  boolean	hasAromatic5Ring(joelib.molecule.JOEMol mol)           Description of the Method
private  boolean	hasDoubleBond(joelib.molecule.JOEMol mol)           Description of the Method
private  boolean	hasHalogen(joelib.molecule.JOEMol mol)           Description of the Method
private  boolean	hasHeteroCycle(joelib.molecule.JOEMol mol)           Description of the Method
private  boolean	hasNonAromatic5Ring(joelib.molecule.JOEMol mol)           Description of the Method
private  boolean	hasNRing(joelib.molecule.JOEMol mol)           Description of the Method
private  boolean	hasRingGreater9(joelib.molecule.JOEMol mol)           Description of the Method
private  boolean	hasSMARTSPattern(joelib.molecule.JOEMol mol, java.lang.String id)           Description of the Method
boolean	initialize(java.util.Map properties)           Description of the Method
private static void	initSingleSMARTS(java.util.Hashtable table, java.lang.String id, java.lang.String smartPattern)
boolean	testDescriptor()           Test the implementation of this descriptor.

 

Methods inherited from class java.lang.Object

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

 

Field Detail

logger

private static org.apache.log4j.Category logger

Obtain a suitable logger.

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smartsPatterns

private static java.util.Hashtable smartsPatterns

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DESC_KEY

public static final java.lang.String DESC_KEY

See Also:

Constant Field Values

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descInfo

private joelib.desc.DescriptorInfo descInfo

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aromaticBondsName

private java.lang.String aromaticBondsName

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fracRotBondsName

private java.lang.String fracRotBondsName

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hbaDescriptorName

private java.lang.String hbaDescriptorName

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hbdDescriptorName

private java.lang.String hbdDescriptorName

Constructor Detail

SSKey3DS

public SSKey3DS()

Constructor for the KierShape2 object

Method Detail

getDescInfo

public joelib.desc.DescriptorInfo getDescInfo()

Description of the Method

Specified by:

getDescInfo in interface joelib.desc.Descriptor

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getDescription

public joelib.desc.DescDescription getDescription()

Gets the description attribute of the Descriptor object

Specified by:

getDescription in interface joelib.desc.Descriptor

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acceptedProperties

public joelib.util.JOEProperty[] acceptedProperties()

Specified by:

acceptedProperties in interface joelib.util.PropertyAcceptor

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calculate

public joelib.desc.DescResult calculate(joelib.molecule.JOEMol mol)
                                 throws joelib.desc.DescriptorException

Description of the Method

Specified by:

calculate in interface joelib.desc.Descriptor

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calculate

public joelib.desc.DescResult calculate(joelib.molecule.JOEMol mol,
                                        java.util.Map properties)
                                 throws joelib.desc.DescriptorException

Description of the Method

Specified by:

calculate in interface joelib.desc.Descriptor

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calculate

public joelib.desc.DescResult calculate(joelib.molecule.JOEMol mol,
                                        joelib.desc.DescResult descResult)
                                 throws joelib.desc.DescriptorException

Description of the Method

Specified by:

calculate in interface joelib.desc.Descriptor

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calculate

public joelib.desc.DescResult calculate(joelib.molecule.JOEMol mol,
                                        joelib.desc.DescResult descResult,
                                        java.util.Map properties)
                                 throws joelib.desc.DescriptorException

Description of the Method

Specified by:

calculate in interface joelib.desc.Descriptor

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clear

public void clear()

Description of the Method

Specified by:

clear in interface joelib.desc.Descriptor

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initialize

public boolean initialize(java.util.Map properties)

Description of the Method

Specified by:

initialize in interface joelib.desc.Descriptor

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testDescriptor

public boolean testDescriptor()

Test the implementation of this descriptor.

Specified by:

testDescriptor in interface joelib.desc.Descriptor

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getFingerprintPatterns

private static java.util.Hashtable getFingerprintPatterns()

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hasAromatic5Ring

private boolean hasAromatic5Ring(joelib.molecule.JOEMol mol)

Description of the Method

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hasDoubleBond

private boolean hasDoubleBond(joelib.molecule.JOEMol mol)

Description of the Method

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hasHalogen

private boolean hasHalogen(joelib.molecule.JOEMol mol)

Description of the Method

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hasHeteroCycle

private boolean hasHeteroCycle(joelib.molecule.JOEMol mol)

Description of the Method

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hasNRing

private boolean hasNRing(joelib.molecule.JOEMol mol)

Description of the Method

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hasNonAromatic5Ring

private boolean hasNonAromatic5Ring(joelib.molecule.JOEMol mol)

Description of the Method

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hasRingGreater9

private boolean hasRingGreater9(joelib.molecule.JOEMol mol)

Description of the Method

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hasSMARTSPattern

private boolean hasSMARTSPattern(joelib.molecule.JOEMol mol,
                                 java.lang.String id)

Description of the Method

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initSingleSMARTS

private static void initSingleSMARTS(java.util.Hashtable table,
                                     java.lang.String id,
                                     java.lang.String smartPattern)

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Home >> All >> joelib >> desc >> [ types overview ]	PREV CLASS  NEXT CLASS
SUMMARY:  JAVADOC |  SOURCE |  DOWNLOAD | NESTED | FIELD | CONSTR | METHOD	DETAIL: FIELD | CONSTR | METHOD

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