Class DescriptorHelper
- java.lang.Object
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- com.actelion.research.chem.descriptor.DescriptorHelper
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- All Implemented Interfaces:
DescriptorConstants
public class DescriptorHelper extends java.lang.Object implements DescriptorConstants
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Field Summary
Fields Modifier and Type Field Description static java.lang.String
TAG_SIMILARITY
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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
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Constructor Summary
Constructors Constructor Description DescriptorHelper()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static <T> T
create(DescriptorHandler<T,StereoMolecule> dh, java.lang.String idcode)
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)
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Field Detail
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TAG_SIMILARITY
public static final java.lang.String TAG_SIMILARITY
- See Also:
- Constant Field Values
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Method Detail
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getDescriptorType
public static int getDescriptorType(java.lang.String shortName)
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getDescriptorInfo
public static DescriptorInfo getDescriptorInfo(java.lang.String shortName)
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isBinaryFingerprint
public static boolean isBinaryFingerprint(java.lang.String shortName)
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isDescriptorShortName
public static boolean isDescriptorShortName(java.lang.String shortName)
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shortNameToName
public static java.lang.String shortNameToName(java.lang.String shortName)
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nameToShortName
public static java.lang.String nameToShortName(java.lang.String name)
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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:
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getTagDescriptorSimilarity
public static java.lang.String getTagDescriptorSimilarity(java.lang.String shortName)
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getTagDescriptorSimilarity
public static java.lang.String getTagDescriptorSimilarity(SimilarityCalculatorInfo info)
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getTagDescriptorSimilarity
public static java.lang.String getTagDescriptorSimilarity(DescriptorInfo dh)
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create
public static <T> T create(DescriptorHandler<T,StereoMolecule> dh, java.lang.String idcode)
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