Package com.actelion.research.chem.descriptor

Class DescriptorHelper

java.lang.Object

com.actelion.research.chem.descriptor.DescriptorHelper

All Implemented Interfaces:

DescriptorConstants

public class DescriptorHelper
extends java.lang.Object
implements DescriptorConstants

Field Summary

Fields

Modifier and Type	Field	Description
static java.lang.String	TAG_SIMILARITY

Fields inherited from interface com.actelion.research.chem.descriptor.DescriptorConstants

DESCRIPTOR_BINARY_SKELETONSPHERES, DESCRIPTOR_CenteredSkeletonFragments, DESCRIPTOR_EXTENDED_LIST, DESCRIPTOR_FFP512, DESCRIPTOR_Flexophore, DESCRIPTOR_FULL_FRAGMENT_SET, DESCRIPTOR_HashedCFp, DESCRIPTOR_IntegerVector, DESCRIPTOR_LIST, DESCRIPTOR_MAX_COMMON_SUBSTRUCT, DESCRIPTOR_OrganicFunctionalGroups, DESCRIPTOR_PFP512, DESCRIPTOR_PhysicoChemicalProperties, DESCRIPTOR_PTREE, DESCRIPTOR_ReactionFP, DESCRIPTOR_ShapeAlign, DESCRIPTOR_ShapeAlignSingleConf, DESCRIPTOR_SkeletonSpheres, DESCRIPTOR_SUBSTRUCT_QUERY_IN_BASE, DESCRIPTOR_TopoPPHistDist, DESCRIPTOR_TYPE_MOLECULE, DESCRIPTOR_TYPE_REACTION, DESCRIPTOR_TYPE_UNKNOWN

Constructor Summary

Constructors

Constructor	Description
DescriptorHelper()

Method Summary

Modifier and Type	Method	Description
static DescriptorInfo	getDescriptorInfo(java.lang.String shortName)
static int	getDescriptorType(java.lang.String shortName)
static java.lang.String	getTagDescriptorSimilarity(DescriptorInfo dh)
static java.lang.String	getTagDescriptorSimilarity(ISimilarityCalculator<?> dh)	Creates a header tag name from the descriptor short name.
static java.lang.String	getTagDescriptorSimilarity(SimilarityCalculatorInfo info)
static java.lang.String	getTagDescriptorSimilarity(java.lang.String shortName)
static boolean	isBinaryFingerprint(java.lang.String shortName)
static boolean	isDescriptorShortName(java.lang.String shortName)
static java.lang.String	nameToShortName(java.lang.String name)
static java.lang.String	shortNameToName(java.lang.String shortName)

Methods inherited from class java.lang.Object

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

Field Detail

TAG_SIMILARITY

public static final java.lang.String TAG_SIMILARITY

See Also:

Constant Field Values

Constructor Detail

DescriptorHelper

public DescriptorHelper()

Method Detail

getDescriptorType

public static int getDescriptorType(java.lang.String shortName)

getDescriptorInfo

public static DescriptorInfo getDescriptorInfo(java.lang.String shortName)

isBinaryFingerprint

public static boolean isBinaryFingerprint(java.lang.String shortName)

isDescriptorShortName

public static boolean isDescriptorShortName(java.lang.String shortName)

shortNameToName

public static java.lang.String shortNameToName(java.lang.String shortName)

nameToShortName

public static java.lang.String nameToShortName(java.lang.String name)

getTagDescriptorSimilarity

public static java.lang.String getTagDescriptorSimilarity(ISimilarityCalculator<?> dh)

Creates a header tag name from the descriptor short name. The tag is used to store virtual screening scores.

Parameters:

dh -

Returns:

getTagDescriptorSimilarity

public static java.lang.String getTagDescriptorSimilarity(java.lang.String shortName)

getTagDescriptorSimilarity

public static java.lang.String getTagDescriptorSimilarity(SimilarityCalculatorInfo info)

getTagDescriptorSimilarity

public static java.lang.String getTagDescriptorSimilarity(DescriptorInfo dh)